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

• ChemBase ID: 43578
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: NCC1(C(=O)OC)CCCCC1.Cl
• Canonical SMILES: NCC1(CCCCC1)C(=O)OC.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-8(11)9(7-10)5-3-2-4-6-9;/h2-7,10H2,1H3;1H
• InChIKey: MJTJGUAHTHRKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-(aminomethyl)cyclohexane-1-carboxylate hydrochloride
• Synonyms: Methyl 1-(aminomethyl)cyclohexanecarboxylate hydrochloride

Database IDs

• CAS Number: 227203-36-3
• MDL Number: MFCD09749869
• PubChem SID: 162048341
• PubChem CID: 43811191

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7642952
• LogD (pH = 7.4): -0.6966664
• Log P: 1.2044119
• Molar Refractivity: 46.5482 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 170 °C; 169-170°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%