2-amino-2-(oxan-4-yl)acetonitrile hydrochloride

• ChemBase ID: 282726
• Molecular Formular: C7H13ClN2O
• Molecular Mass: 176.64392
• Monoisotopic Mass: 176.07164073
• SMILES: N#CC(C1CCOCC1)N.Cl
• Canonical SMILES: NC(C1CCOCC1)C#N.Cl
• InChI: InChI=1S/C7H12N2O.ClH/c8-5-7(9)6-1-3-10-4-2-6;/h6-7H,1-4,9H2;1H
• InChIKey: RGGZRUAOLCDHBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(oxan-4-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(oxan-4-yl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(oxan-4-yl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD20441654
• PubChem SID: 180668257
• PubChem CID: 54595484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7260324
• LogD (pH = 7.4): -0.5441361
• Log P: -0.45578355
• Molar Refractivity: 38.0215 cm^3
• Polarizability: 14.962807 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.351

Product Information

• Purity: 95%