6-[(4-aminocyclohexyl)oxy]pyridine-3-carbonitrile hydrochloride

• ChemBase ID: 245961
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N#Cc1cnc(OC2CCC(N)CC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(nc1)OC1CCC(CC1)N.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c13-7-9-1-6-12(15-8-9)16-11-4-2-10(14)3-5-11;/h1,6,8,10-11H,2-5,14H2;1H
• InChIKey: TWFWKTFRFKMERP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4-aminocyclohexyl)oxy]pyridine-3-carbonitrile hydrochloride
• IUPAC Traditional name: 6-[(4-aminocyclohexyl)oxy]pyridine-3-carbonitrile hydrochloride
• Synonyms: 6-[(4-aminocyclohexyl)oxy]pyridine-3-carbonitrile hydrochloride

Database IDs

• MDL Number: MFCD23144186
• PubChem SID: 164301871
• PubChem CID: 71757838

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6737581
• LogD (pH = 7.4): -1.3862727
• Log P: 1.3541261
• Molar Refractivity: 60.7406 cm^3
• Polarizability: 23.7874 Å^3
• Polar Surface Area: 71.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.081

Product Information

• Purity: 95%