CAS No.16832-24-9,H-HIS(BZL)-OH Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	16832-24-9
Name:	H-HIS(BZL)-OH
Article Data:	6

Formula:	C₁₃H₁₅N₃O₂
Molecular Weight:	245.281
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;
Density:	1.27 g/cm³
Melting Point:	248-249 °C
Boiling Point:	484.8 °C at 760 mmHg
Flash Point:	247 °C
Safety:	36/37
PSA:	81.14000
LogP:	1.58610

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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