5-(aminomethyl)thiophene-2-carbonitrile hydrochloride

• ChemBase ID: 293435
• Molecular Formular: C6H7ClN2S
• Molecular Mass: 174.65118
• Monoisotopic Mass: 174.00184691
• SMILES: N#Cc1ccc(CN)s1.Cl
• Canonical SMILES: NCc1ccc(s1)C#N.Cl
• InChI: InChI=1S/C6H6N2S.ClH/c7-3-5-1-2-6(4-8)9-5;/h1-2H,3,7H2;1H
• InChIKey: ORXSASOZUVSWPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(aminomethyl)thiophene-2-carbonitrile hydrochloride
• IUPAC Traditional name: 5-(aminomethyl)thiophene-2-carbonitrile hydrochloride
• Synonyms: 5-(Aminomethyl)thiophene-2-carbonitrile hydrochloride

Database IDs

• CAS Number: 172349-10-9
• MDL Number: MFCD06658320
• PubChem SID: 180678966
• PubChem CID: 21866520

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7544004
• LogD (pH = 7.4): -0.20047317
• Log P: 1.0004312
• Molar Refractivity: 36.927 cm^3
• Polarizability: 14.198697 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%