2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile

• ChemBase ID: 116116
• Molecular Formular: C8H9N3S
• Molecular Mass: 179.24216
• Monoisotopic Mass: 179.0517183
• SMILES: c1(c(sc2c1CCNC2)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCNC2
• InChI: InChI=1S/C8H9N3S/c9-3-6-5-1-2-11-4-7(5)12-8(6)10/h11H,1-2,4,10H2
• InChIKey: QTDAGJYOIHDOMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carbonitrile
• Synonyms: 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile dihydrochloride; 2-amino-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD08444198
• PubChem SID: 162107057
• PubChem CID: 8934591

CALCULATED PROPERTIES

• Acid pKa: 19.30005
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3076816
• LogD (pH = 7.4): -0.766444
• Log P: 0.6775307
• Molar Refractivity: 49.0874 cm^3
• Polarizability: 18.20567 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.083
• Hydrophobicity(logP): 0.196

Product Information

• Purity: 95%
• Salt Data: 2 HCl