{4-amino-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl}methanol hydrochloride

• ChemBase ID: 806608
• Molecular Formular: C11H22ClNO
• Molecular Mass: 219.75148
• Monoisotopic Mass: 219.13899201
• SMILES: Cl.C(O)C1CC2C(CC1(C)N)C2(C)C
• Canonical SMILES: OCC1CC2C(CC1(C)N)C2(C)C.Cl
• InChI: InChI=1S/C11H21NO.ClH/c1-10(2)8-4-7(6-13)11(3,12)5-9(8)10;/h7-9,13H,4-6,12H2,1-3H3;1H
• InChIKey: OBDMBQARECUAQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-amino-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl}methanol hydrochloride
• IUPAC Traditional name: {4-amino-4,7,7-trimethylbicyclo[4.1.0]heptan-3-yl}methanol hydrochloride
• Synonyms: (CIS-4-AMINO-4,7,7-TRIMETHYL-BICYCLO[4.1.0]HEPT-3-YL)-METHANOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.414293
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.349643
• LogD (pH = 7.4): -2.0170963
• Log P: 0.6770491
• Molar Refractivity: 53.5904 cm^3
• Polarizability: 21.68083 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%