(2S)-2-aminopropanamide hydrochloride

• ChemBase ID: 80112
• Molecular Formular: C3H9ClN2O
• Molecular Mass: 124.56936
• Monoisotopic Mass: 124.0403406
• SMILES: O=C([C@@H](N)C)N.Cl
• Canonical SMILES: NC(=O)[C@@H](N)C.Cl
• InChI: InChI=1S/C3H8N2O.ClH/c1-2(4)3(5)6;/h2H,4H2,1H3,(H2,5,6);1H/t2-;/m0./s1
• InChIKey: FIAINKIUSZGVGX-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminopropanamide hydrochloride
• IUPAC Traditional name: alaninamide, hydrochloride
• Synonyms: (2S)-2-aminopropanamide hydrochloride; (S)-2-aminopropanamide hydrochloride; L-Alaninamide hydrochloride; L-丙氨酰胺 盐酸盐

Database IDs

• CAS Number: 33208-99-0
• MDL Number: MFCD00066145
• PubChem SID: 24869522; 162067232
• PubChem CID: 2775816

CALCULATED PROPERTIES

• Acid pKa: 16.469738
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.044142
• LogD (pH = 7.4): -2.4191263
• Log P: -1.385654
• Molar Refractivity: 22.3195 cm^3
• Polarizability: 9.0116005 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-217 °C(lit.)
• Optical Rotation: [α]25/D +11.0°, c = 1 in methanol
• Hydrophobicity(logP): -1.562

Safety Information

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

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl
• Linear Formula: CH3CH(NH2)CONH2·HCl

DETAILS

Sigma Aldrich - 459216

Packaging
1, 5 g in glass bottle