2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

• ChemBase ID: 11112
• Molecular Formular: C9H10N2S
• Molecular Mass: 178.2541
• Monoisotopic Mass: 178.05646933
• SMILES: s1c(c(c2c1CCCC2)C#N)N
• Canonical SMILES: N#Cc1c(N)sc2c1CCCC2
• InChI: InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2
• InChIKey: ADHVMGAFAKSNOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• IUPAC Traditional name: 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• Synonyms: 2-Amino-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile; 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile; 2-Amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile; 2-氨基-4,5,6,7-四氢苯并[b]噻吩-3-腈

Database IDs

• CAS Number: 4651-91-6
• EC Number: 225-085-3
• MDL Number: MFCD00128278
• PubChem SID: 160974419
• PubChem CID: 78382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5315475
• LogD (pH = 7.4): 2.5315475
• Log P: 2.5315475
• Molar Refractivity: 50.166 cm^3
• Polarizability: 18.43412 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144°C; 142 - 144°C; 151 - 153 °C
• Partition Coefficient: 1.446
• Hydrophobicity(logP): 2.315

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 97%; 98%