Basic information
- CAS
158861-24-6- Standard SMILES
O=C(O)c1cccc(CN2CCCCC2)c1- InChIKey
UIXWGRXBYZGOQK-UHFFFAOYSA-N- Molecular formula
- C13H17NO2
- Average molar mass
- 219.28 g/mol
- Monoisotopic mass
- 219.12592878
Names & identifiers
- Preferred name
- 3-(Piperidin-1-ylmethyl)benzoic acid
- IUPAC
- 3-(piperidin-1-ylmethyl)benzoic acid
- English name
- 3-(piperidin-1-ylmethyl)benzoic acid
- Molecular formula
- C13H17NO2
- Molecular weight
- 219.28
Names & synonyms
3-(piperidin-1-ylmethyl)benzoic acid158861-24-6DTXSID00328312RefChem:275862DTXCID802794193-[(piperidin-1-yl)methyl]benzoic acidMFCD058415893-(1-Piperidinylmethyl)-benzoic acidBenzoic acid, 3-(1-piperidinylmethyl)-3-((Piperidin-1-yl)methyl)benzoic acidNSC19496NSC-19496
Show more names
OTAVA-BB 7020682211UKRORGSYN-BB BBR-026145
3-(1-piperidylmethyl)benzoic acid3-(1-piperidinylmethyl)benzoic acid3-(Piperidin-1-ylmethyl)benzoicacidNCGC00013259NCIStruc1_000499NCIStruc2_0003393-piperidinomethylbenzoic acidSCHEMBL8341206
Database identifiers
- CAS
158861-24-6- PubChem CID
- 409199
- DTXSID
DTXSID00328312- ChEMBL
CHEMBL1496013
Properties
Computed structural properties
- XLogP
- -0.8
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- storage temp.
- 2 · 2-8°C
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- HS Code
- 2933399990 · 2933399990
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
- hs_code
- 2933399990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers8 total
南京圣亿来化工有限公司19951936396 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
佰美济华（河南）医药科技有限公司0371-88900765 18037465274 · [email protected]
宝鸡缔都医药化工有限公司029-029-81148929 17792602132 · [email protected]
Related reactions
2 records
Compound notes
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