methyl 2-aminocycloheptane-1-carboxylate hydrochloride

• ChemBase ID: 236758
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C1(C(=O)OC)C(N)CCCCC1.Cl
• Canonical SMILES: COC(=O)C1CCCCCC1N.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-12-9(11)7-5-3-2-4-6-8(7)10;/h7-8H,2-6,10H2,1H3;1H
• InChIKey: SMNUAZMZZBVMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminocycloheptane-1-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2-aminocycloheptane-1-carboxylate hydrochloride
• Synonyms: methyl 2-aminocycloheptane-1-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD09910329
• PubChem SID: 164292668
• PubChem CID: 42614226

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8518682
• LogD (pH = 7.4): -0.9722148
• Log P: 1.1429263
• Molar Refractivity: 46.389 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: 129 - 131°C
• Hydrophobicity(logP): 1.562

Product Information

• Purity: 95%