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1-Benzyl-L-histidine

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Name

1-Benzyl-L-histidine

EINECS N/A
CAS No. 16832-24-9 Density 1.27 g/cm3
PSA 81.14000 LogP 1.58610
Solubility N/A Melting Point 248-249 °C
Formula C13H15N3O2 Boiling Point 484.8 °C at 760 mmHg
Molecular Weight 245.281 Flash Point 247 °C
Transport Information N/A Appearance N/A
Safety 36/37 Risk Codes N/A
Molecular Structure Molecular Structure of 16832-24-9 (H-HIS(BZL)-OH) Hazard Symbols N/A
Synonyms

Histidine,1-benzyl- (7CI);Histidine, 1-benzyl-, L- (8CI);Imidazole-4-alanine, 1-benzyl-(6CI);1-Benzyl-L-histidine;1-Benzylhistidine;3-Benzyl-L-histidine;NSC231954;(S)-2-Amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid;im-Benzyl-L-histidine;

Article Data 6

1-Benzyl-L-histidine Specification

The IUPAC name of 1-Benzyl-L-histidine is 2-amino-3-(1-benzylimidazol-4-yl)propanoic acid. With the CAS registry number 16832-24-9, it is also named as L-Histidine,1-(phenylmethyl)-. The product should be stored at room temperature. When you are using this chemical, please wear suitable protective clothing and gloves. In addition, its molecular formula is C13H15N3O2 and molecular weight is 245.28.

The other characteristics of 1-Benzyl-L-histidine can be summarized as: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 3; (9)#Freely Rotating Bonds: 6; (10)Polar Surface Area: 47.36 Å2; (11)Index of Refraction: 1.627; (12)Molar Refractivity: 67.98 cm3; (13)Molar Volume: 191.7 cm3; (14)Polarizability: 26.95×10-24cm3; (15)Surface Tension: 53.7 dyne/cm; (16)Density: 1.27 g/cm3; (17)Flash Point: 247 °C; (18)Melting point: 248-249 °C; (19)Enthalpy of Vaporization: 79.01 kJ/mol; (20)Boiling Point: 484.8 °C at 760 mmHg; (21)Vapour Pressure: 3.29E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(O)C(N)Cc1ncn(c1)Cc2ccccc2
(2)InChI: InChI=1/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)
(3)InChIKey: NMXSWQMJOZUQKY-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)
(5)Std. InChIKey: NMXSWQMJOZUQKY-UHFFFAOYSA-N

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