2-methoxycycloheptan-1-amine hydrochloride

• ChemBase ID: 285774
• Molecular Formular: C8H18ClNO
• Molecular Mass: 179.68762
• Monoisotopic Mass: 179.10769188
• SMILES: C1(C(OC)CCCCC1)N.Cl
• Canonical SMILES: COC1CCCCCC1N.Cl
• InChI: InChI=1S/C8H17NO.ClH/c1-10-8-6-4-2-3-5-7(8)9;/h7-8H,2-6,9H2,1H3;1H
• InChIKey: KSEQJXDZHLJILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxycycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 2-methoxycycloheptan-1-amine hydrochloride
• Synonyms: 2-methoxycycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD21602632
• PubChem SID: 180671305
• PubChem CID: 73994762

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8223251
• LogD (pH = 7.4): -1.1037251
• Log P: 1.1866032
• Molar Refractivity: 41.6467 cm^3
• Polarizability: 16.955612 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.429

Product Information

• Purity: 95%