2-amino-4-hydroxythiophene-3-carbonitrile

• ChemBase ID: 243286
• Molecular Formular: C5H4N2OS
• Molecular Mass: 140.16306
• Monoisotopic Mass: 140.00443376
• SMILES: c1(c(scc1O)N)C#N
• Canonical SMILES: N#Cc1c(N)scc1O
• InChI: InChI=1S/C5H4N2OS/c6-1-3-4(8)2-9-5(3)7/h2,8H,7H2
• InChIKey: BBSSHLOVHLENAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-hydroxythiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-hydroxythiophene-3-carbonitrile
• Synonyms: 2-amino-4-hydroxythiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD19204858
• PubChem SID: 164299196
• PubChem CID: 13548088

CALCULATED PROPERTIES

• Acid pKa: 7.230325
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.635568
• LogD (pH = 7.4): 0.27133614
• Log P: 0.6432887
• Molar Refractivity: 34.7266 cm^3
• Polarizability: 12.6365595 Å^3
• Polar Surface Area: 70.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.364

Product Information

• Purity: 95%