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(+)-Biotin 4-nitrophenyl ester

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Name

(+)-Biotin 4-nitrophenyl ester

EINECS
CAS No. 33755-53-2 Density 1.326 g/cm3
Solubility Melting Point 163-165 ºC
Formula C16H19N3O5S Boiling Point 642.9 °C at 760 mmHg
Molecular Weight 365.40 Flash Point 342.6 °C
Transport Information Appearance
Safety 22-24/25 Risk Codes
Molecular Structure Molecular Structure of 33755-53-2 ((+)-Biotin 4-nitrophenyl ester) Hazard Symbols
Synonyms

(+)-Biotin 4-nitrophenyl ester;1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 4-nitrophenyl ester, (3aS,4S,6aR)-;1H-Thieno(3,4-d)imidazole-4-pentanoic acid, hexahydro-2-oxo-, 4-nitrophenyl ester, (3aS-(3aalpha,4beta,6aalpha))-;Biotin-p-nitrophenyl ester;

 

(+)-Biotin 4-nitrophenyl ester Specification

The Biotinyl-4-nitrophenyl ester, with the CAS registry number 33755-53-2, is also known as Biotin-p-nitrophenyl ester. This chemical's molecular formula is C16H19N3O5S and molecular weight is 365.40. What's more, its systematic name is (4-nitrophenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate. You should not breathe dust. When using it, you should avoid contacting with skin and eyes.

Physical properties of Biotinyl-4-nitrophenyl ester are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/BCF (pH 5.5): 16.09; (5)ACD/KOC (pH 5.5): 254.24; (6)#H bond acceptors: 8; (7)#H bond donors: 2; (8)#Freely Rotating Bonds: 8; (9)Polar Surface Area: 120.97 Å2; (10)Index of Refraction: 1.583; (11)Molar Refractivity: 92.14 cm3; (12)Molar Volume: 275.4 cm3; (13)Surface Tension: 50.9 dyne/cm; (14)Density: 1.326 g/cm3; (15)Flash Point: 342.6 °C; (16)Enthalpy of Vaporization: 94.87 kJ/mol; (17)Boiling Point: 642.9 °C at 760 mmHg; (18)Vapour Pressure: 2.03E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1C2C(C(S1)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
(2)Isomeric SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)OC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)N2
(3)InChI: InChI=1S/C16H19N3O5S/c20-14(24-11-7-5-10(6-8-11)19(22)23)4-2-1-3-13-15-12(9-25-13)17-16(21)18-15/h5-8,12-13,15H,1-4,9H2,(H2,17,18,21)/t12-,13-,15-/m0/s1
(4)InChIKey: YUDNXDTXQPYKCA-YDHLFZDLSA-N

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