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

• ChemBase ID: 12502
• Molecular Formular: C9H18ClN
• Molecular Mass: 175.69892
• Monoisotopic Mass: 175.11277726
• SMILES: C1C2CC(C(C1)C2)C(N)C.Cl
• Canonical SMILES: CC(C1CC2CC1CC2)N.Cl
• InChI: InChI=1S/C9H17N.ClH/c1-6(10)9-5-7-2-3-8(9)4-7;/h6-9H,2-5,10H2,1H3;1H
• InChIKey: DAPIZFRZVHERET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24520-59-0
• MDL Number: MFCD00193088
• PubChem SID: 160975809
• PubChem CID: 2769777

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4567096
• LogD (pH = 7.4): -1.1679745
• Log P: 1.571143
• Molar Refractivity: 42.7766 cm^3
• Polarizability: 17.397926 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.05

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl