ethyl (2S)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 84011
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: O(C(=O)[C@H](C(C)C)N)CC.Cl
• Canonical SMILES: CCOC(=O)[C@H](C(C)C)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-10-7(9)6(8)5(2)3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1
• InChIKey: PQGVTLQEKCJXKF-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: ethyl (2S)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: L-Valine ethyl ester hydrochloride; (S)-Ethyl 2-amino-3-methylbutanoate hydrochloride; L-Valine ethyl ester hydrochloride; (L)-ethyl 2-amino-3-methylbutanoate hydrochloride; L-缬氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 17609-47-1
• EC Number: 241-580-7
• MDL Number: MFCD00012511
• PubChem SID: 162071127; 24853186
• PubChem CID: 87181

CALCULATED PROPERTIES

• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1343907
• LogD (pH = 7.4): 0.47019258
• Log P: 0.81148595
• Molar Refractivity: 39.0106 cm^3
• Polarizability: 15.9186325 Å^3

PROPERTIES

Physical Property

• Melting Point: 102-105 °C(lit.); 102-105°C
• Optical Rotation: [α]20/D +6.7°, c = 2 in H2O

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 99%
• Linear Formula: (CH3)2CHCH(NH2)CO2C2H5 · HCl

DETAILS

Sigma Aldrich - 220698

Packaging
5, 25 g in glass bottle