6-amino-1,3-benzothiazole-2-carbonitrile

• ChemBase ID: 142748
• Molecular Formular: C8H5N3S
• Molecular Mass: 175.2104
• Monoisotopic Mass: 175.02041818
• SMILES: c1cc2c(cc1N)sc(n2)C#N
• Canonical SMILES: N#Cc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C8H5N3S/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,10H2
• InChIKey: ZOHSEULTWOYIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-1,3-benzothiazole-2-carbonitrile
• IUPAC Traditional name: 6-amino-1,3-benzothiazole-2-carbonitrile
• Synonyms: 2-Cyano-6-aminobenzothiazole; 6-Amino-2-benzothiazolecarbonitrile; 6-Amino-2-cyanobenzothiazole; 6-Amino-2-cyanobenzothiazole; 2-氰基-6-氨基苯并噻唑; 6-氨基-2-苯并噻唑甲腈; 6-氨基-2-氰基苯并噻唑

Database IDs

• CAS Number: 7724-12-1
• MDL Number: MFCD11040279
• Beilstein Number: 1567902
• PubChem SID: 162236974
• PubChem CID: 14157112

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5175946
• LogD (pH = 7.4): 1.5181794
• Log P: 1.5181869
• Molar Refractivity: 47.0279 cm^3
• Polarizability: 18.597536 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.5% (HPLC); 95+%; 97%
• Empirical Formula (Hill Notation): C8H5N3S

DETAILS

Sigma Aldrich - 713732

Packaging
100 mg in glass bottle