4-amino-2-(1,3-benzothiazol-2-yl)phenol

• ChemBase ID: 14397
• Molecular Formular: C13H10N2OS
• Molecular Mass: 242.2963
• Monoisotopic Mass: 242.05138395
• SMILES: c1(c2c(ccc(c2)N)O)nc2c(s1)cccc2
• Canonical SMILES: Nc1ccc(c(c1)c1nc2c(s1)cccc2)O
• InChI: InChI=1S/C13H10N2OS/c14-8-5-6-11(16)9(7-8)13-15-10-3-1-2-4-12(10)17-13/h1-7,16H,14H2
• InChIKey: UBRCBHVOYDSGKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-(1,3-benzothiazol-2-yl)phenol
• IUPAC Traditional name: 4-amino-2-(1,3-benzothiazol-2-yl)phenol
• Synonyms: 4-amino-2-(benzo[d]thiazol-2-yl)phenol; 4-Amino-2-benzothiazol-2-yl-phenol

Database IDs

• CAS Number: 30616-38-7
• MDL Number: MFCD00197455
• PubChem SID: 160977704
• PubChem CID: 5399223

CALCULATED PROPERTIES

• Acid pKa: 9.172265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9389026
• LogD (pH = 7.4): 2.9972632
• Log P: 3.0057507
• Molar Refractivity: 78.9116 cm^3
• Polarizability: 27.66767 Å^3
• Polar Surface Area: 59.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.708
• Hydrophobicity(logP): 2.184

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%