methyl (2R)-2-amino-3-methylbutanoate hydrochloride

• ChemBase ID: 69393
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)([C@@H](C(C)C)N)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](C(C)C)N.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-4(2)5(7)6(8)9-3;/h4-5H,7H2,1-3H3;1H/t5-;/m1./s1
• InChIKey: KUGLDBMQKZTXPW-NUBCRITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-amino-3-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-amino-3-methylbutanoate hydrochloride
• Synonyms: H-D-Val-OMe.HCl; D-Valine methyl ester hydrochloride; (R)-Methyl 2-amino-3-methylbutanoate hydrochloride; D-缬氨酸甲酯盐酸盐; D-缬氨酸甲酯 盐酸盐

Database IDs

• CAS Number: 7146-15-8
• EC Number: 230-454-7
• MDL Number: MFCD00237309
• Beilstein Number: 3912091
• PubChem SID: 24890040; 162035119
• PubChem CID: 11984198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4914988
• LogD (pH = 7.4): 0.113204986
• Log P: 0.45467797
• Molar Refractivity: 34.262 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 170°C dec.
• Optical Rotation: [α]20/D -15.5±2°, c = 2% in H2O

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (AT); 95+%; 99%
• Linear Formula: (CH3)2CHCH(NH2)COOCH3 · HCl

DETAILS

Sigma Aldrich - 94665

Packaging
5 g in glass bottle