3-[1-(4-methyl-1,3-benzothiazol-2-yl)hydrazin-1-yl]propanenitrile

• ChemBase ID: 43291
• Molecular Formular: C11H12N4S
• Molecular Mass: 232.30478
• Monoisotopic Mass: 232.0782674
• SMILES: c1cc(C)c2c(c1)sc(n2)N(CCC#N)N
• Canonical SMILES: N#CCCN(c1sc2c(n1)c(C)ccc2)N
• InChI: InChI=1S/C11H12N4S/c1-8-4-2-5-9-10(8)14-11(16-9)15(13)7-3-6-12/h2,4-5H,3,7,13H2,1H3
• InChIKey: XVPISEGGGXAGJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methyl-1,3-benzothiazol-2-yl)hydrazin-1-yl]propanenitrile
• IUPAC Traditional name: 3-[1-(4-methyl-1,3-benzothiazol-2-yl)hydrazin-1-yl]propanenitrile
• Synonyms: 3-[1-(4-methyl-1,3-benzothiazol-2-yl)hydrazino]propanenitrile; 3-[1-(4-Methyl-1,3-benzothiazol-2-yl)hydrazino]-propanenitrile

Database IDs

• MDL Number: MFCD10758075
• PubChem SID: 162048054
• PubChem CID: 25918899

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5223374
• LogD (pH = 7.4): 2.5226429
• Log P: 2.522647
• Molar Refractivity: 74.9185 cm^3
• Polarizability: 25.305218 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%