methyl 1-aminocycloheptane-1-carboxylate hydrochloride

• ChemBase ID: 254493
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(=O)(C1(N)CCCCCC1)OC.Cl
• Canonical SMILES: COC(=O)C1(N)CCCCCC1.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-8(11)9(10)6-4-2-3-5-7-9;/h2-7,10H2,1H3;1H
• InChIKey: DUVCCEMTDGDVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-aminocycloheptane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 1-aminocycloheptane-1-carboxylate hydrochloride
• Synonyms: methyl 1-aminocycloheptanecarboxylate hydrochloride

Database IDs

• CAS Number: 183429-63-2
• MDL Number: MFCD09834112
• PubChem SID: 164310403
• PubChem CID: 42614177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6855068
• LogD (pH = 7.4): 0.9849611
• Log P: 1.4704049
• Molar Refractivity: 46.4275 cm^3
• Polarizability: 18.871552 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%
• Salt Data: HCl