methyl (2S)-2-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 18143
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(=O)([C@H](CC(C)C)N)OC.Cl
• Canonical SMILES: COC(=O)[C@H](CC(C)C)N.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-5(2)4-6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t6-;/m0./s1
• InChIKey: DODCBMODXGJOKD-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: leucine methyl ester hydrochloride
• Synonyms: L-Leucine methyl ester hydrochloride; (S)-2-Amino-4-methyl-pentanoic acid methyl ester hydrochloride; L-LEUCINE METHYL ESTER HYDROCHLORIDE; H-Leu-OMe.HCl; (S)-methyl 2-amino-4-methylpentanoate hydrochloride; L-亮氨酸甲酯 盐酸盐; L-亮氨酸甲酯盐酸盐

Database IDs

• CAS Number: 7517-19-3
• EC Number: 231-375-0
• MDL Number: MFCD00012494
• Beilstein Number: 3595133
• PubChem SID: 24882178; 24896269; 160981450
• PubChem CID: 2723695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0448902
• LogD (pH = 7.4): 0.5252041
• Log P: 0.8212929
• Molar Refractivity: 38.94 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless
• Melting Point: 149-151°C; 151-153 °C(lit.)
• Optical Rotation: [α]20/D +20±1°, c = 4.5% in methanol; [α]22/D +13°, c = 2 in H2O; +13 (c=2 in water)

Safety Information

• Storage Condition: 0°C, Desiccate
• Storage Warning: Hygroscopic; IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (AT); 98%; 99%
• Grade: puriss.
• Salt Data: HCl
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Linear Formula: (CH3)2CHCH2CH(NH2)COOCH3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02102160

Chromatographically Pure
Hydrochloride
Crystalline

Sigma Aldrich - L1002

Packaging
10, 25 g in poly bottle