1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine hydrochloride

• ChemBase ID: 245976
• Molecular Formular: C12H16ClN
• Molecular Mass: 209.71514
• Monoisotopic Mass: 209.0971272
• SMILES: c12C3CC(c1cccc2CCC3)N.Cl
• Canonical SMILES: NC1CC2c3c1cccc3CCC2.Cl
• InChI: InChI=1S/C12H15N.ClH/c13-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9;/h2,4,6,9,11H,1,3,5,7,13H2;1H
• InChIKey: RYYYTGPCORDJIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine hydrochloride
• IUPAC Traditional name: 1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine hydrochloride
• Synonyms: 1,2,2a,3,4,5-hexahydroacenaphthylen-1-amine hydrochloride

Database IDs

• MDL Number: MFCD23144190
• PubChem SID: 164301886
• PubChem CID: 71757842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5836783
• LogD (pH = 7.4): 0.14503191
• Log P: 2.4245217
• Molar Refractivity: 54.5008 cm^3
• Polarizability: 21.327364 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.451

Product Information

• Purity: 95%