1-(aminomethyl)-2-methylcyclobutane-1-carboxylic acid hydrochloride

• ChemBase ID: 248664
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1(C(=O)O)(CCC1C)CN.Cl
• Canonical SMILES: CC1CCC1(CN)C(=O)O.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-5-2-3-7(5,4-8)6(9)10;/h5H,2-4,8H2,1H3,(H,9,10);1H
• InChIKey: RWXFXKKNGMUCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(aminomethyl)-2-methylcyclobutane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-(aminomethyl)-2-methylcyclobutane-1-carboxylic acid hydrochloride
• Synonyms: 1-(aminomethyl)-2-methylcyclobutane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164304574
• PubChem CID: 71758553

CALCULATED PROPERTIES

• Acid pKa: 4.099971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8201274
• LogD (pH = 7.4): -1.8067441
• Log P: -1.8067323
• Molar Refractivity: 37.1257 cm^3
• Polarizability: 14.9515705 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.721

Product Information

• Purity: 95%