3-[methyl(propan-2-yl)amino]propanoic acid hydrochloride

• ChemBase ID: 33423
• Molecular Formular: C7H16ClNO2
• Molecular Mass: 181.66044
• Monoisotopic Mass: 181.08695644
• SMILES: C(C(=O)O)CN(C(C)C)C.Cl
• Canonical SMILES: CC(N(CCC(=O)O)C)C.Cl
• InChI: InChI=1S/C7H15NO2.ClH/c1-6(2)8(3)5-4-7(9)10;/h6H,4-5H2,1-3H3,(H,9,10);1H
• InChIKey: AEDYZIQCHIIHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(propan-2-yl)amino]propanoic acid hydrochloride
• IUPAC Traditional name: 3-[isopropyl(methyl)amino]propanoic acid hydrochloride
• Synonyms: 3-[Isopropyl(methyl)amino]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD09864591
• PubChem SID: 160996730
• PubChem CID: 44118491

CALCULATED PROPERTIES

• Acid pKa: 4.068981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0640197
• LogD (pH = 7.4): -2.0520246
• Log P: -2.0517123
• Molar Refractivity: 39.9395 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false