ChemicalBook CAS DataBase List 128625-52-5

128625-52-5

Name	Benzotriazole-1-yl-oxytripyrrolidinophosphonium hexafluorophosphate
CAS	128625-52-5
EINECS(EC#)	260-279-1
Molecular Formula	C18H28F6N6OP2
MDL Number	MFCD00011948
Molecular Weight	520.39
MOL File	128625-52-5.mol

Synonyms

1H-BENZOTRIAZOL-1-YLOXYTRIPYRROLIDINOPHOSPHONIUM HEXAFLUOROPHOSPHATE 1H-BENZOTRIAZOL-1-YLOXYTRIS(DIMETHYLAMINO)PHOSPHONIUM HEXAFLUOROPHOSPHATE (BENZOTRIAZOL-1-YLOXY)TRIPYRROLIDINOPHOSPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOL-1-YL-OXYTRIPYRROLIDINPHOSPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOL-1-YLOXYTRIS(DIMETHYLAMINO)PHOSPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOL-1-YLOXYTRIS(PYRROLIDINO)PHOSPHONIUM HEXAFLUOROPHOSPHATE Benzotriazole-1-yl-oxytripyrrolidinophosphonium hexafluorophosphate BENZOTRIAZOLE-1-YL-OXY-TRIS-DIMETHYLAMINOPHOPHONIUM BENZOTRIAZOLE-1-YL-OXY-TRIS-(DIMETHYLAMINO)-PHOPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOLE-1-YL-OXY-TRIS-(DIMETHYLAMINO)-PHOSPHONIUM BENZOTRIAZOLE-1-YL-OXY-TRIS-(DIMETHYLAMINO)-PHOSPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOLE-1-YL-OXY-TRIS-PYRROLIDINO-PHOSPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOLE-1-YL-OXY-TRIS-PYRRORIDINO-PHOSPHONIUM HEXAFLUOROPHOSPHATE BENZOTRIAZOLYL-N-OXYTRIS-(DIMETHYLAMINO-PHOSPHONIUM HEXAFLUOROPHOSPHATE) BOP BOPP BOP REAGENT CASTROS REAGENT CASTRO'S REAGENT HEXAFLUOROPHOSPHATE BOP

Chemical Properties

Appearance	Off-White Solid
Melting point	154-156 °C (dec.)(lit.)
density	1.438 at 20℃
vapor pressure	0-0Pa at 20-50℃
storage temp.	2-8°C
solubility	methanol: 25 mg/mL, clear
form	Fine Crystalline Powder
color	White to off-white
Sensitive	Moisture Sensitive
Detection Methods	NMR
BRN	3584612
InChI	InChI=1S/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1
InChIKey	BYCLGHOAELJLOF-UHFFFAOYSA-M
SMILES	[P+](ON1N=NC2C=CC=CC1=2)(N1CCCC1)(N1CCCC1)N1CCCC1.[P-](F)(F)(F)(F)(F)F
LogP	-0.3 at 26℃ and pH3.5-3.7
CAS DataBase Reference	128625-52-5(CAS DataBase Reference)
Storage Precautions	Moisture sensitive;Light sensitive

Safety Data

Hazard Codes	Xi
Risk Statements	R37/38:Irritating to respiratory system and skin . R44:Risk of explosion if heated under confinement. R36/37/38:Irritating to eyes, respiratory system and skin . less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S36:Wear suitable protective clothing . S24/25:Avoid contact with skin and eyes . S37/39:Wear suitable gloves and eye/face protection . less more
RIDADR	UN 1325 4.1/PG 2
WGK Germany	3
F	8-10-21
Hazard Note	Irritant
HS Code	29339900

Hazard Information

Chemical Properties

Off-White Solid

Uses

One of the most convenient coupling reagents for peptide synthesis without carcinogenic by-products. It replaces BOP reagent. This is especially suitable for solid-phase peptide synthesis, avoids racemization.

Definition

PyBOP (benzotriazol-1-yl-oxytripyrrolidinophosphonium hexafluorophosphate) coupling reagent was selected for the peptidic bond formation. This selection was because PyBOP is efficient and could generate less toxic byproducts. PyBOP is an efficient coupling reagent utilized in solid-phase peptide synthesis. It reacts similarly to BOP, but its byproduct is not highly carcinogenic. PyBOP was utilized in the solid-phase synthesis of the tetrapeptide H-Ile-Ala-Leu-Pro-OH on 2-chlorotrityl resin. In contrast to uronium-based coupling reagents, PyBOP does not form guanidinated byproducts when used in excess. This makes it useful in fragment condensation reactions and head-to-tail cyclizations[1].

General Description

(Benzotriazol-1-yloxy)tripyrrolidinophosphonium hexafluorophosphate (PyBOP) is an activator of carboxyl group commonly used in peptide synthesis. It also participates in the carboxylic acid esterification. It shows characteristics similar to benzotriazol-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate (BOP) and can be utilized as an alternative to BOP in peptide bond formation.

reaction suitability

reaction type: Coupling Reactions

References

[1] Maharani, R. et al. “Good coupling performance of PyBOP in the solid-phase synthesis of tetrapeptide, OH-Pro-Leu-Ala-Ileu-NH2.” 2017. 0.

Spectrum Detail

Well-known Reagent Company Product Information

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