methyl 1-(aminomethyl)cyclobutane-1-carboxylate hydrochloride

• ChemBase ID: 43431
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C1(CCC1)(C(=O)OC)CN.Cl
• Canonical SMILES: NCC1(CCC1)C(=O)OC.Cl
• InChI: InChI=1S/C7H13NO2.ClH/c1-10-6(9)7(5-8)3-2-4-7;/h2-5,8H2,1H3;1H
• InChIKey: SJRYNNUCUQDHGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(aminomethyl)cyclobutane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(aminomethyl)cyclobutane-1-carboxylate hydrochloride
• Synonyms: Methyl 1-(aminomethyl)cyclobutanecarboxylate hydrochloride

Database IDs

• CAS Number: 1172902-07-6
• MDL Number: MFCD10758084
• PubChem SID: 162048194
• PubChem CID: 43811188

CALCULATED PROPERTIES

• Polarizability: 15.197755 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6534324
• LogD (pH = 7.4): -1.5858035
• Log P: 0.31527457
• Molar Refractivity: 37.3462 cm^3

PROPERTIES

Physical Property

• Melting Point: 163 - 164 °C; 163-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%