2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carbonitrile

HCID 258182

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Basic information

CAS: 70291-62-2
Standard SMILES: N#Cc1c(N)sc2c1CCC2
InChIKey: RILAXFOADRDGPQ-UHFFFAOYSA-N
Molecular formula: C8H8N2S
Average molar mass: 164.23 g/mol
Monoisotopic mass: 164.04081944

Names & identifiers

Preferred name: 2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carbonitrile
IUPAC: 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
English name: 2-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
Molecular formula: C8H8N2S
Molecular weight: 164.23

Names & synonyms

2-amino-4H,5H,6H-cyclopenta[b]thiophene-3-carbonitrile2-amino-4H,5H,6H-cyclopenta(b)thiophene-3-carbonitrileRefChem:464389678-732-02-Amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile70291-62-2MFCD001214954H-Cyclopenta[b]thiophene-3-carbonitrile, 2-amino-5,6-dihydro-2-amino-4,5,6-trihydrocyclopenta[1,2-b]thiophene-3-carbonitrileNSC86940Maybridge1_003206SCHEMBL1514467

Show more names

ZERO/000243AKOS BBB/089AKOS B000478ARONIS017576ZINC03885433AKOS MSC-0409ASISCHEM T31183BUTTPARK 58\40-85AKOS BBS-00000850

2-Amino-3-cyano-5,6-dihydro-4H-cyclopenta[b]thiopheneCHEMBL5219174HMS550J16DTXSID60293037ALBB-0015872-Amino-5,6-dihydro-4 H -cyclopenta[ b ]thiophene-3-carbonitrileNSC-86940SBB005604

Database identifiers

CAS: 70291-62-2
PubChem CID: 258182
DTXSID: DTXSID60293037
ChEMBL: CHEMBL5219174
EC Number: 678-732-0
Nikkaji: J3.132.145J、J900.480G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 78.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 153 · 153-154℃
Boiling point: 379.9 · 379.9±42.0 °C(Predicted)
Density: 1.33 · 1.33±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 0.34 · 0.34±0.20(Predicted)
Appearance: Light brown to brown Solid
CAS DataBase Reference: 70291 · 70291-62-2(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 302 · H302-H312-H315-H319-H331-H335
Precautionary statements: 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · 3439
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
HS Code: 29349990 · 29349990