(2S)-2-aminobutanamide hydrochloride

• ChemBase ID: 70195
• Molecular Formular: C4H11ClN2O
• Molecular Mass: 138.59594
• Monoisotopic Mass: 138.05599066
• SMILES: C(=O)([C@H](CC)N)N.Cl
• Canonical SMILES: CC[C@@H](C(=O)N)N.Cl
• InChI: InChI=1S/C4H10N2O.ClH/c1-2-3(5)4(6)7;/h3H,2,5H2,1H3,(H2,6,7);1H/t3-;/m0./s1
• InChIKey: HDBMIDJFXOYCGK-DFWYDOINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobutanamide hydrochloride
• IUPAC Traditional name: (2S)-2-aminobutanamide hydrochloride
• Synonyms: (S)-2-Aminobutanamide Monohydrochloride; (S)-2-Aminobutyramide Hydrochloride; (S)-2-Aminobutanamide hydrochloride; (S)-2-Aminobutyramide hydrochloride; (S)-(+)-2-Aminobutanamide hydrochloride; (S)-2-氨基丁酰胺盐酸盐; (S)-(+)-2-氨基丁酰胺盐酸盐

Database IDs

• CAS Number: 7682-20-4
• MDL Number: MFCD00136565
• PubChem SID: 162035918; 24885490
• PubChem CID: 11961924

CALCULATED PROPERTIES

• Acid pKa: 16.56526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.5550458
• LogD (pH = 7.4): -1.9505231
• Log P: -0.8631315
• Molar Refractivity: 26.8435 cm^3
• Polarizability: 10.84336 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Water
• Apperance: Off-White Solid
• Melting Point: 259-263 °C
• Optical Rotation: [α]22/D +24°, c = 1 in H2O

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: CH3CH2CH(NH2)CONH2 · HCl

DETAILS

Sigma Aldrich - 679399

Packaging
1 g in glass bottle