2-amino-2-(thiophen-3-yl)acetonitrile hydrochloride

• ChemBase ID: 259486
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: c1(cscc1)C(C#N)N.Cl
• Canonical SMILES: N#CC(c1cscc1)N.Cl
• InChI: InChI=1S/C6H6N2S.ClH/c7-3-6(8)5-1-2-9-4-5;/h1-2,4,6H,8H2;1H
• InChIKey: VSJYUBNDQYQXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(thiophen-3-yl)acetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-(thiophen-3-yl)acetonitrile hydrochloride
• Synonyms: 2-amino-2-(thiophen-3-yl)acetonitrile hydrochloride

Database IDs

• MDL Number: MFCD11858067
• PubChem SID: 164315396
• PubChem CID: 14329401

CALCULATED PROPERTIES

• Acid pKa: 14.444785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.23880245
• LogD (pH = 7.4): 0.6194927
• Log P: 0.62734467
• Molar Refractivity: 36.4464 cm^3
• Polarizability: 14.033102 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%