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

• ChemBase ID: 257587
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: c1(sccc1)C(C#N)N.Cl
• Canonical SMILES: N#CC(c1cccs1)N.Cl
• InChI: InChI=1S/C6H6N2S.ClH/c7-4-5(8)6-2-1-3-9-6;/h1-3,5H,8H2;1H
• InChIKey: UOIZKXFGSDAHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505497
• PubChem SID: 164313497
• PubChem CID: 13352456

CALCULATED PROPERTIES

• Acid pKa: 14.146961
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44999948
• LogD (pH = 7.4): 0.75412136
• Log P: 0.7597841
• Molar Refractivity: 36.2305 cm^3
• Polarizability: 14.037124 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%