2-{bicyclo[2.2.1]heptan-2-yl}ethan-1-amine hydrochloride

• ChemBase ID: 259064
• Molecular Formular: C9H18ClN
• Molecular Mass: 175.69892
• Monoisotopic Mass: 175.11277726
• SMILES: C12C(CC(C1)CC2)CCN.Cl
• Canonical SMILES: NCCC1CC2CC1CC2.Cl
• InChI: InChI=1S/C9H17N.ClH/c10-4-3-9-6-7-1-2-8(9)5-7;/h7-9H,1-6,10H2;1H
• InChIKey: HSVFMPHQLXEMGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bicyclo[2.2.1]heptan-2-yl}ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-{bicyclo[2.2.1]heptan-2-yl}ethanamine hydrochloride
• Synonyms: 2-{bicyclo[2.2.1]heptan-2-yl}ethan-1-amine hydrochloride

Database IDs

• CAS Number: 90949-05-6
• MDL Number: MFCD13295811
• PubChem SID: 164314974
• PubChem CID: 42944927

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5026269
• LogD (pH = 7.4): -1.0776868
• Log P: 1.521183
• Molar Refractivity: 43.0358 cm^3
• Polarizability: 17.397926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 299 - 301°C
• Hydrophobicity(logP): 2.27

Product Information

• Purity: 95%