2-amino-3-(dimethylamino)propanoic acid hydrochloride

• ChemBase ID: 133792
• Molecular Formular: C5H13ClN2O2
• Molecular Mass: 168.62192
• Monoisotopic Mass: 168.06655535
• SMILES: CN(C)CC(C(=O)O)N.Cl
• Canonical SMILES: NC(C(=O)O)CN(C)C.Cl
• InChI: InChI=1S/C5H12N2O2.ClH/c1-7(2)3-4(6)5(8)9;/h4H,3,6H2,1-2H3,(H,8,9);1H
• InChIKey: JXAGRLBYOYAIRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(dimethylamino)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-(dimethylamino)propanoic acid hydrochloride
• Synonyms: β-Dimethylamino-DL-alanine; 4-Aza-DL-leucine dihydrochloride

Database IDs

• CAS Number: 102029-69-6
• MDL Number: MFCD00036990
• PubChem SID: 162228069; 24890683
• PubChem CID: 16218880

CALCULATED PROPERTIES

• Acid pKa: 1.9295216
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5955424
• LogD (pH = 7.4): -3.4466245
• Log P: -3.4466376
• Molar Refractivity: 33.7678 cm^3
• Polarizability: 13.533871 Å^3
• Polar Surface Area: 66.56 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