Basic information
- CAS
82145-80-0- Standard SMILES
O=C(O)c1ccc(CSc2ccccn2)cc1- InChIKey
WVJPZRUUOGYPAV-UHFFFAOYSA-N- Molecular formula
- C13H11NO2S
- Average molar mass
- 245.3 g/mol
- Monoisotopic mass
- 245.05104977
Names & identifiers
- Preferred name
- 4-[(Pyridin-2-ylthio)methyl]benzoic acid
- IUPAC
- 4-(pyridin-2-ylsulfanylmethyl)benzoic acid
- English name
- 4-[(pyridin-2-ylthio)methyl]benzoic acid
- Molecular formula
- C13H11NO2S
- Molecular weight
- 245.3
Names & synonyms
82145-80-04-[(PYRIDIN-2-YLTHIO)METHYL]BENZOIC ACID4-((Pyridin-2-ylthio)methyl)benzoic acid4-(pyridin-2-ylsulfanylmethyl)benzoic acid4-[(pyridin-2-ylsulfanyl)methyl]benzoic acidMFCD01460018benzoic acid, 4-[(2-pyridinylthio)methyl]-4-(2-pyridylthiomethyl)benzoic acid4-[(2-pyridinylthio)methyl]benzoic acidCambridge id 6967867TimTec1_004253MLS000715715
Show more names
SMR000277232BAS 04239966A1854/0078045UKRORGSYN-BB BBV-0197284-[(2-pyridylthio)methyl]benzoic acid4-(2-pyridylsulfanylmethyl)benzoic acid
SCHEMBL315313CHEMBL1420653DTXSID60350654HMS1546B07HMS2642O14ALBB-023961SBB071805AKOS000136823
Database identifiers
- CAS
82145-80-0- PubChem CID
- 685236
- DTXSID
DTXSID60350654
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 75.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 252
Physicochemical properties
- Boiling point
- 452.2 · 452.2±35.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 4.16 · 4.16±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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