2-amino-5-methylthiophene-3-carbonitrile

• ChemBase ID: 32571
• Molecular Formular: C6H6N2S
• Molecular Mass: 138.19024
• Monoisotopic Mass: 138.0251692
• SMILES: c1(c(cc(s1)C)C#N)N
• Canonical SMILES: N#Cc1cc(sc1N)C
• InChI: InChI=1S/C6H6N2S/c1-4-2-5(3-7)6(8)9-4/h2H,8H2,1H3
• InChIKey: YGXADLPRHBRTPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-5-methylthiophene-3-carbonitrile
• Synonyms: 2-Amino-5-methylthiophene-3-carbonitrile; 2-Amino-3-cyano-5-methylthiophene; 2-Amino-5-methylthiophene-3-carbonitrile 97%; 2-Amino-5-methyl-3-thiophenecarbonitrile

Database IDs

• CAS Number: 138564-58-6
• MDL Number: MFCD01626055
• PubChem SID: 160995878
• PubChem CID: 689056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5927148
• LogD (pH = 7.4): 1.5927148
• Log P: 1.5927148
• Molar Refractivity: 37.802 cm^3
• Polarizability: 13.73232 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 103-104°C
• Hydrophobicity(logP): 1.163

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%

DETAILS

Toronto Research Chemicals - A618260

An impurity generated in the preparation of Olanzapine (O253750).

REFERENCES

• Rao, R. et al.: J. Sep. Sci., 31, 107 (2008)
• Cui, D. et al.: Analyst, 136, 3149 (2008)