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

• ChemBase ID: 14096
• Molecular Formular: C9H11N3S
• Molecular Mass: 193.26874
• Monoisotopic Mass: 193.06736837
• SMILES: c1(c(sc2c1CCN(C2)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)C
• InChI: InChI=1S/C9H11N3S/c1-12-3-2-6-7(4-10)9(11)13-8(6)5-12/h2-3,5,11H2,1H3
• InChIKey: WVPOJZUKIIRHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37578-06-6
• MDL Number: MFCD00712387
• PubChem SID: 160977403
• PubChem CID: 264296

CALCULATED PROPERTIES

• Acid pKa: 19.29857
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3889419
• LogD (pH = 7.4): 0.37308505
• Log P: 1.0605787
• Molar Refractivity: 54.3821 cm^3
• Polarizability: 20.04067 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 197 °C; 193-197°C
• Hydrophobicity(logP): 0.642

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; 95%