4-methoxy-7-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 44812
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c12nc(sc1c(ccc2OC)C)N
• Canonical SMILES: COc1ccc(c2c1nc(s2)N)C
• InChI: InChI=1S/C9H10N2OS/c1-5-3-4-6(12-2)7-8(5)13-9(10)11-7/h3-4H,1-2H3,(H2,10,11)
• InChIKey: BPFSLCTUFLBWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methoxy-7-methyl-1,3-benzothiazol-2-amine
• Synonyms: 4-Methoxy-7-methyl-1,3-benzothiazol-2-amine; 4-Methoxy-7-methyl-benzothiazol-2-ylamine

Database IDs

• CAS Number: 88686-30-0
• MDL Number: MFCD04448826
• PubChem SID: 162049575
• PubChem CID: 2049897

CALCULATED PROPERTIES

• Acid pKa: 17.66506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2993593
• LogD (pH = 7.4): 2.3242188
• Log P: 2.3245459
• Molar Refractivity: 52.8068 cm^3
• Polarizability: 21.025387 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.899

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%