Name: L-Anserine nitrate
SKU: 10030-52-1

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Basic Information

Molecular Structure:
CAS No.:	10030-52-1
Name:	L-Anserine nitrate

Formula:	C₁₀H₁₇N₅O₆
Molecular Weight:	303.27
Synonyms:	(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid; nitric acid;
EINECS:	233-079-7
Melting Point:	226-228 ºC
Boiling Point:	611.3 °C at 760 mmHg
Flash Point:	323.5 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	176.29000
LogP:	0.14750

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Specification

The L-Anserine nitrate, with the CAS registry number 10030-52-1, is also known as β-Ala-1-methyl-his. It belongs to the product categories of Amino acids 13C, 2H, 15N; Amino acids & Derivatives. Its EINECS registry number is 233-079-7. This chemical's molecular formula is C₁₀H₁₇N₅O₆ and molecular weight is 303.27. What's more, its systematic name is β-Alanyl-3-methyl-L-histidine nitrate (1:1). Besides, it must be stored in sealed container and palced in a cool, dry place.

Physical properties about L-Anserine nitrate are: (1)ACD/LogP: -2.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -5.63; (4)ACD/LogD (pH 7.4): -4.88; (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: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 67.67 Å²; (13)Flash Point: 323.5 °C; (14)Enthalpy of Vaporization: 95.43 kJ/mol; (15)Boiling Point: 611.3 °C at 760 mmHg; (16)Vapour Pressure: 8.52E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)O.O=C(O)[C@@H](NC(=O)CCN)Cc1cncn1C
(2) InChI: InChI=1/C10H16N4O3.HNO3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11;2-1(3)4/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17);(H,2,3,4)/t8-;/m0./s1
(3) InChIKey: OLWOKAYJAHHSNY-QRPNPIFTBB