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| CAS No.: | 219310-10-8 |
|---|---|
| Name: | L-beta-Homoisoleucine hydrochloride |
| Molecular Structure: | |
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| Formula: | C7H16ClNO2 |
| Molecular Weight: | 181.66 |
| Synonyms: | Hexanoicacid, 3-amino-4-methyl-, hydrochloride, (3R,4S)- (9CI); |
| Boiling Point: | 285.7 °C at 760 mmHg |
| Flash Point: | 126.6 °C |
| PSA: | 63.32000 |
| LogP: | 2.33680 |
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Specification
The L-beta-Homoisoleucine hydrochloride, with the CAS registry number 219310-10-8, is also known as H-β-Homoisoleucine HCI. It belongs to the product categories of β-Homo Amino Acids; Beta Amino Acids; Unusual Amino Acids; Amino Acid Derivatives. This chemical's molecular formula is C7H16ClNO2 and molecular weight is 181.66. What's more, both its IUPAC name and systematic name are the same which is called (3R,4R)-3-Amino-4-methylhexanoic acid hydrochloride.
Physical properties about L-beta-Homoisoleucine hydrochloride are: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.61; (4) ACD/LogD (pH 7.4): -1.6; (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: 3; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Flash Point: 104.5 °C; (14)Enthalpy of Vaporization: 53.55 kJ/mol; (15)Boiling Point: 249.1 °C at 760 mmHg; (16)Vapour Pressure: 0.00744 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.O=C(O)C[C@@H](N)[C@@H](CC)C
(2) InChI: InChI=1/C7H15NO2.ClH/c1-3-5(2)6(8)4-7(9)10;/h5-6H,3-4,8H2,1-2H3,(H,9,10);1H/t5-,6-;/m1./s1
(3) InChIKey: RWKVKXFASXUCRV-KGZKBUQUBP