CAS No.204697-65-4,BIBN 4096BS Suppliers

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Basic Information

Molecular Structure:
CAS No.:	204697-65-4
Name:	BIBN 4096BS

Formula:	C₃₈H₄₇Br₂N₉O₅
Molecular Weight:	869.65
Synonyms:	BIBN 4096 BS;N-[1-[[6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]carbamoyl]-2-(3,5-dibromo-4-hydroxy-phenyl)ethyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide;BIBN 4096;N-((1R)-2-(((1S)-5-Amino-1-((4-(pyridin-4-yl)piperazin-1-yl)carbonyl)pentyl)amino)-1-(3,5-dibromo-4-hydroxybenzyl)-2-oxoethyl)-4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidine-1-carboxamide;Olcegepant;
Density:	1.497 g/cm³
Boiling Point:	1091.9 °C at 760 mmHg
Flash Point:	614.1 °C
PSA:	186.94000
LogP:	5.48050

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Specification

The Olcegepant [INN], with CAS registry number 204697-65-4, has the systematic name of N-{5-amino-1-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]pentyl}-3,5-dibromo-Nα-{[4-(2-oxo-1,4-dihydroquinazolin-3(2H)-yl)piperidin-1-yl]carbonyl}tyrosinamide. Its classification codes are Calcitonin Gene–Related Peptide (CGRP) Receptor Antagonist and Treatment of Migraine Attacks. And the chemical formula of this chemical is C₃₈H₄₇Br₂N₉O₅.

Physical properties of Olcegepant [INN]: (1)ACD/LogP: 3.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.49; (4)ACD/LogD (pH 7.4): -0.02; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 14; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 116.32 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 210.22 cm³; (15)Molar Volume: 580.6 cm³; (16)Polarizability: 83.33×10^-24cm³; (17)Surface Tension: 65.1 dyne/cm; (18)Density: 1.497 g/cm³; (19)Flash Point: 614.1 °C; (20)Enthalpy of Vaporization: 165.87 kJ/mol; (21)Boiling Point: 1091.9 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2Nc1ccccc1CN2C6CCN(C(=O)NC(C(=O)NC(C(=O)N4CCN(c3ccncc3)CC4)CCCCN)Cc5cc(Br)c(O)c(Br)c5)CC6
(2)InChI: InChI=1/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)
(3)InChIKey: ITIXDWVDFFXNEG-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)
(5)Std. InChIKey: ITIXDWVDFFXNEG-UHFFFAOYSA-N