2-methoxy-1,3-benzothiazol-6-amine

• ChemBase ID: 285422
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: n1c(sc2c1ccc(c2)N)OC
• Canonical SMILES: COc1nc2c(s1)cc(cc2)N
• InChI: InChI=1S/C8H8N2OS/c1-11-8-10-6-3-2-5(9)4-7(6)12-8/h2-4H,9H2,1H3
• InChIKey: LMDPSNUTSFKGTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1,3-benzothiazol-6-amine
• IUPAC Traditional name: 2-methoxy-1,3-benzothiazol-6-amine
• Synonyms: 2-methoxy-1,3-benzothiazol-6-amine

Database IDs

• MDL Number: MFCD18298720
• PubChem SID: 180670953
• PubChem CID: 12694716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.810137
• LogD (pH = 7.4): 1.811112
• Log P: 1.8111246
• Molar Refractivity: 47.7656 cm^3
• Polarizability: 19.27468 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.406

Product Information

• Purity: 95%