4-(1-aminocyclopropyl)benzonitrile hydrochloride

• ChemBase ID: 293351
• Molecular Formular: C10H11ClN2
• Molecular Mass: 194.66074
• Monoisotopic Mass: 194.06107604
• SMILES: N#Cc1ccc(C2(N)CC2)cc1.Cl
• Canonical SMILES: N#Cc1ccc(cc1)C1(N)CC1.Cl
• InChI: InChI=1S/C10H10N2.ClH/c11-7-8-1-3-9(4-2-8)10(12)5-6-10;/h1-4H,5-6,12H2;1H
• InChIKey: JWAXQLMBOWZCCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminocyclopropyl)benzonitrile hydrochloride
• IUPAC Traditional name: 4-(1-aminocyclopropyl)benzonitrile hydrochloride
• Synonyms: 4-(1-Aminocyclopropyl)benzonitrile hydrochloride

Database IDs

• CAS Number: 1369512-65-1
• PubChem SID: 180678882
• PubChem CID: 71721444

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6440395
• LogD (pH = 7.4): -0.70954984
• Log P: 1.3444437
• Molar Refractivity: 47.3538 cm^3
• Polarizability: 18.491104 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%