(2S)-2-aminobutanediamide hydrochloride

• ChemBase ID: 131223
• Molecular Formular: C4H10ClN3O2
• Molecular Mass: 167.5941
• Monoisotopic Mass: 167.04615426
• SMILES: C([C@@H](C(=O)N)N)C(=O)N.Cl
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N)N.Cl
• InChI: InChI=1S/C4H9N3O2.ClH/c5-2(4(7)9)1-3(6)8;/h2H,1,5H2,(H2,6,8)(H2,7,9);1H/t2-;/m0./s1
• InChIKey: SLBULRLSTNDQED-DKWTVANSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminobutanediamide hydrochloride
• IUPAC Traditional name: (2S)-2-aminobutanediamide hydrochloride
• Synonyms: L-Aspartic acid diamide; L-Asparaginamide hydrochloride

Database IDs

• CAS Number: 57471-69-9
• MDL Number: MFCD00077102
• PubChem SID: 162225501; 24891063
• PubChem CID: 16218940

CALCULATED PROPERTIES

• Acid pKa: 15.716498
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.6663256
• LogD (pH = 7.4): -3.1125426
• Log P: -2.8344085
• Molar Refractivity: 30.1771 cm^3
• Polarizability: 12.142224 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C