methyl (2S,3S)-2-amino-3-methylpentanoate hydrochloride

• ChemBase ID: 24170
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: [C@H]([C@H](CC)C)(C(=O)OC)N.Cl
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)N)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m0./s1
• InChIKey: GGTBEWGOPAFTTH-GEMLJDPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-2-amino-3-methylpentanoate hydrochloride
• IUPAC Traditional name: methyl (2S,3S)-2-amino-3-methylpentanoate hydrochloride
• Synonyms: L-Isoleucine methyl ester hydrochloride; Methyl L-isoleucinate hydrochloride; methyl (2S,3S)-2-amino-3-methylpentanoate hydrochloride; (2S,3S)-2-Amino-3-methyl-pentanoic acid methyl ester hydrochloride; (2S,3S)-methyl 2-amino-3-methylpentanoate hydrochloride; L-异亮氨酸甲酯 盐酸盐; L-异亮氨酸甲酯盐酸盐

Database IDs

• CAS Number: 18598-74-8
• EC Number: 242-437-1
• MDL Number: MFCD00038911
• Beilstein Number: 3595132
• PubChem SID: 160987477; 24881062
• PubChem CID: 11171351

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0398047
• LogD (pH = 7.4): 0.5620186
• Log P: 0.89924663
• Molar Refractivity: 38.863 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

• Melting Point: 80 - 82°C; 96-100 °C; 98-100°C
• Optical Rotation: [α]20/D +27.0±1°, c = 2% in H2O
• Hydrophobicity(logP): 1.018

Safety Information

• 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

Product Information

• Purity: ≥98.0% (AT); 95%; 98%; 98+%
• Salt Data: HCl
• Linear Formula: CH3CH2CH(CH3)CH(NH2)COOCH3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 58920

Packaging
5 g in glass bottle