4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 147401
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: Cc1cccc2c1nc(s2)N
• Canonical SMILES: Nc1sc2c(n1)c(C)ccc2
• InChI: InChI=1S/C8H8N2S/c1-5-3-2-4-6-7(5)10-8(9)11-6/h2-4H,1H3,(H2,9,10)
• InChIKey: GRIATXVEXOFBGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 2-benzothiazolamine, 4-methyl-
• Synonyms: 2-Amino-4-methylbenzothiazole; 2-Amino-4-methylbenzothiazole; 4-Methylbenzo[d]thiazol-2-amine; 2-氨基-4-甲基苯并噻唑

Database IDs

• CAS Number: 1477-42-5
• EC Number: 216-028-3
• MDL Number: MFCD00005793
• Beilstein Number: 129346
• PubChem SID: 24851587; 162241589
• PubChem CID: 15132

CALCULATED PROPERTIES

• Acid pKa: 16.915434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.415158
• LogD (pH = 7.4): 2.4812994
• Log P: 2.4822173
• Molar Refractivity: 46.3436 cm^3
• Polarizability: 18.512304 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-139 °C(lit.); 137-139°C

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: DL2275000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 26-28-36/37/39; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H8N2S

DETAILS

Sigma Aldrich - 193224

Packaging
5, 25 g in glass bottle