2-methyl-1,3-benzothiazol-5-amine dihydrochloride

• ChemBase ID: 147320
• Molecular Formular: C8H10Cl2N2S
• Molecular Mass: 237.1494
• Monoisotopic Mass: 235.99417469
• SMILES: Cc1nc2cc(ccc2s1)N.Cl.Cl
• Canonical SMILES: Nc1ccc2c(c1)nc(s2)C.Cl.Cl
• InChI: InChI=1S/C8H8N2S.2ClH/c1-5-10-7-4-6(9)2-3-8(7)11-5;;/h2-4H,9H2,1H3;2*1H
• InChIKey: ZNIGVBCUUZGYDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1,3-benzothiazol-5-amine dihydrochloride
• IUPAC Traditional name: 2-methyl-1,3-benzothiazol-5-amine dihydrochloride
• Synonyms: 5-Amino-2-methylbenzothiazole dihydrochloride; 5-氨基-2-甲基苯并噻唑 二盐酸盐

Database IDs

• CAS Number: 32770-99-3
• EC Number: 251-204-3
• MDL Number: MFCD00012692
• PubChem SID: 24891078; 162241510
• PubChem CID: 16218943

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.369817
• LogD (pH = 7.4): 1.4071121
• Log P: 1.4076105
• Molar Refractivity: 46.2698 cm^3
• Polarizability: 18.513466 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249-250 °C (dec.)(lit.)

Safety Information

• RTECS: DL2650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H8N2S · 2HCl

DETAILS

Sigma Aldrich - A63309

Packaging
5 g in glass bottle