methyl (2S)-2-aminopropanoate hydrochloride

• ChemBase ID: 69745
• Molecular Formular: C4H10ClNO2
• Molecular Mass: 139.5807
• Monoisotopic Mass: 139.04000625
• SMILES: C(=O)([C@@H](N)C)OC.Cl
• Canonical SMILES: COC(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C4H9NO2.ClH/c1-3(5)4(6)7-2;/h3H,5H2,1-2H3;1H/t3-;/m0./s1
• InChIKey: IYUKFAFDFHZKPI-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-aminopropanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-aminopropanoate hydrochloride; D-alanyl ester hydrochloride
• Synonyms: Methyl (2R)-2-aminopropanoate hydrochloride; D-Alanine methyl ester hydrochloride; L-Alanine methyl ester hydrochloride; H-Ala-OMe.HCl; methyl (2S)-2-aminopropanoate hydrochloride; L-Alanine methyl ester hydrochloride; (S)-methyl 2-aminopropanoate hydrochloride; L-丙氨酸甲酯 盐酸盐; L-丙氨酸甲酯盐酸盐

Database IDs

• CAS Number: 2491-20-5
• EC Number: 219-652-4
• MDL Number: MFCD00066141; MFCD00063663
• Beilstein Number: 3594033
• PubChem SID: 162035470; 24859397
• PubChem CID: 2733257

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2518427
• LogD (pH = 7.4): -0.70442027
• Log P: -0.43281725
• Molar Refractivity: 25.2664 cm^3
• Polarizability: 10.418138 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C; 106-110°C; 107-110 °C; 109-111 °C(lit.); 109-111°C
• Optical Rotation: [α]20/D +7.5±0.5°, c = 2% in methanol; [α]25/D +7.0°, c = 1.6 in methanol; +6.5 (c=10 in methanol)
• Hydrophobicity(logP): -0.439

Safety Information

• Storage Condition: 0°C
• Storage Warning: Hygroscopic; IRRITANT; 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: -20°C

Product Information

• Purity: ≥99.0% (dried material, AT); 95%; 95+%; 99%
• Grade: puriss.
• Salt Data: HCl
• Impurities: ≤3% water
• Linear Formula: CH3CH(NH2)COOCH3 · HCl
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02100281

Hydrochloride
Crystalline

Sigma Aldrich - 330639

Packaging
5, 25, 100 g in glass bottle