5-(aminomethyl)thiophene-2-carbonitrile

• ChemBase ID: 117033
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: s1c(C#N)ccc1CN
• Canonical SMILES: NCc1ccc(s1)C#N
• InChI: InChI=1S/C6H6N2S/c7-3-5-1-2-6(4-8)9-5/h1-2H,3,7H2
• InChIKey: FHYNZXSHHPBOBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 172349-10-9; 227279-10-9
• MDL Number: MFCD06658320
• PubChem SID: 162102375
• PubChem CID: 9834089

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

Physical Property

• Partition Coefficient: 0.367

Product Information

• Purity: 95%; 96%; 98%
• Salt Data: HCl