L-Histidine,N-benzoyl- supplier

Name
N-ALPHA-BENZOYL-L-HISTIDINE
EINECS 226-332-8
CAS No. 5354-94-9
Article Data8
CAS DataBase
Density 1.364 g/cm³
Solubility
Melting Point 249 °C
Formula C₁₃H₁₃N₃O₃
Boiling Point 662.3 °C at 760 mmHg
Molecular Weight 259.265
Flash Point 354.3 °C
Transport Information
Appearance Crystalline
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3-(7-Amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-Imidazol-5-yl-2-(phenylcarbonylamino)propanoic acid;
PSA 95.08000
LogP 1.22630

L-Histidine,N-benzoyl- Specification

The L-Histidine,N-benzoyl-, with the CAS registry number 5354-94-9, is also known as 3-(7-Amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione and 3-Imidazol-5-yl-2-(phenylcarbonylamino)propanoic acid. It belongs to the product categories of Amino Acid Derivatives; Amino Acids; A - H; Amino Acids; Modified Amino Acids. Its EINECS registry number is 226-332-8. This chemical's molecular formula is C₁₃H₁₃N₃O₃ and molecular weight is 259.2606. What's more, its IUPAC name is called 2-Benzamido-3-(1H-imidazol-5-yl)propanoic acid.

Physical properties about L-Histidine,N-benzoyl- are: (1)ACD/LogP: -0.04; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.53; (4)ACD/LogD (pH 7.4): -2.73; (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: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.43 Å²; (13)Index of Refraction: 1.63; (14)Molar Refractivity: 67.67 cm³; (15)Molar Volume: 190 cm³; (16)Surface Tension: 67.6 dyne/cm; (17)Density: 1.364 g/cm³; (18)Flash Point: 354.3 °C; (19)Enthalpy of Vaporization: 102.36 kJ/mol; (20)Boiling Point: 662.3 °C at 760 mmHg; (21)Vapour Pressure: 1.92E-18 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(NC(=O)c1ccccc1)Cc2cncn2
(2) InChI: InChI=1/C13H13N3O3/c17-12(9-4-2-1-3-5-9)16-11(13(18)19)6-10-7-14-8-15-10/h1-5,7-8,11H,6H2,(H,14,15)(H,16,17)(H,18,19)
(3) InChIKey: AUDPUFBIVWMAED-UHFFFAOYAP

Product Name

N-ALPHA-BENZOYL-L-HISTIDINE

L-Histidine,N-benzoyl- Specification

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