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

• ChemBase ID: 43290
• Molecular Formular: C10H10N4S
• Molecular Mass: 218.2782
• Monoisotopic Mass: 218.06261734
• SMILES: c1ccc2c(c1)sc(n2)N(CCC#N)N
• Canonical SMILES: N#CCCN(c1nc2c(s1)cccc2)N
• InChI: InChI=1S/C10H10N4S/c11-6-3-7-14(12)10-13-8-4-1-2-5-9(8)15-10/h1-2,4-5H,3,7,12H2
• InChIKey: CSGRBQHJJOBWPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 86691-41-0
• MDL Number: MFCD00099326
• PubChem SID: 162048053
• PubChem CID: 2865067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0089748
• LogD (pH = 7.4): 2.0092223
• Log P: 2.0092254
• Molar Refractivity: 69.8773 cm^3
• Polarizability: 23.544083 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%