1-(1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 16472
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: n1(c2nc3c(s2)cccc3)nc(cc1N)C
• Canonical SMILES: Cc1nn(c(c1)N)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H10N4S/c1-7-6-10(12)15(14-7)11-13-8-4-2-3-5-9(8)16-11/h2-6H,12H2,1H3
• InChIKey: MAVWAUNAOWRFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzothiazol-2-yl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)-5-methylpyrazol-3-amine
• Synonyms: 2-Benzothiazol-2-yl-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• CAS Number: 99845-70-2
• MDL Number: MFCD01910932
• PubChem SID: 160979779
• PubChem CID: 2311153

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.269214
• LogD (pH = 7.4): 2.2751987
• Log P: 2.2752755
• Molar Refractivity: 63.5089 cm^3
• Polarizability: 24.931013 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.981
• Hydrophobicity(logP): 2.543

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%