pentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine hydrochloride

• ChemBase ID: 241291
• Molecular Formular: C11H16ClN
• Molecular Mass: 197.70444
• Monoisotopic Mass: 197.0971272
• SMILES: C12C3C4C5C(C1CC5C2C4)C3N.Cl
• Canonical SMILES: NC1C2C3C4C1C1C2CC3C1C4.Cl
• InChI: InChI=1S/C11H15N.ClH/c12-11-9-5-1-3-4-2-6(7(3)9)10(11)8(4)5;/h3-11H,1-2,12H2;1H
• InChIKey: OGDHFUIMRFKPDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-amine hydrochloride
• IUPAC Traditional name: pentacyclo[6.3.0.0^2,^6.0^3,^1^0.0^5,^9]undecan-4-amine hydrochloride
• Synonyms: pentacyclo[6.3.0.0^{2,6}.0^{3,10}.0^{5,9}]undecan-4-amine hydrochloride

Database IDs

• MDL Number: MFCD22421846
• PubChem SID: 164297201
• PubChem CID: 71756751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.5912557
• LogD (pH = 7.4): -2.3298526
• Log P: 0.4372623
• Molar Refractivity: 46.156 cm^3
• Polarizability: 18.877438 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 2.766

Product Information

• Purity: 95%