Basic information
- CAS
876717-98-5- Standard SMILES
O=C(O)c1ccccc1CN1CCCC1- InChIKey
SCVGQZVBLWNGJF-UHFFFAOYSA-N- Molecular formula
- C12H15NO2
- Average molar mass
- 205.25 g/mol
- Monoisotopic mass
- 205.11027872
Names & identifiers
- Preferred name
- 2-PyrrolIdin-1-ylmethylbenzoic acid
- IUPAC
- 2-(pyrrolidin-1-ylmethyl)benzoic acid
- English name
- AKOS BB-9394
- Molecular formula
- C12H15NO2
- Molecular weight
- 205.25
Names & synonyms
876717-98-52-PyrrolIdin-1-ylmethylbenzoic acid2-(pyrrolidin-1-ylmethyl)benzoic AcidAKOS BB-93942-((PYRROLIDIN-1-YL)METHYL)BENZOIC ACID2-Pyrrolidin-1-ylmethyl-benzoic acid2-[(pyrrolidin-1-yl)methyl]benzoic acidMFCD078011512-(pyrrolidin-1-ium-1-ylmethyl)benzoate2-(pyrrolidinylmethyl)benzoic acidSCHEMBL6284065SCHEMBL7433040
Show more names
TIMTEC-BB SBB011112OTAVA-BB 7020661509Benzoic acid, 2-(1-pyrrolidinylmethyl)-2-(1-Pyrrolidinylmethyl)-benzoic acid HCl
DTXSID104284582-PyrrolIdin-1-ylmethylbenzoicacidAB4066SBB0111122-(1-Pyrrolidinylmethyl)benzoic acidAKOS000303395ST080944TS-02933
Database identifiers
- CAS
876717-98-5- PubChem CID
- 7219983
- DTXSID
DTXSID10428458
Properties
Computed structural properties
- XLogP
- -0.5
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- storage temp.
- Store at Room Tem.
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22
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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P305+P351+P338-P337+P313-P261-P271-P304+P340-P312-P403+P233-P405-P501
Chemistry & industry
Suppliers10 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
郑州康弗辰医药科技有限公司18210788515; 18210788515 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 400-867-5858;400-867-5858 · [email protected]
四川铂友生物科技有限公司（原四川佰朋）028-65791793 18140026355 · [email protected]
济南思考化学有限公司0531-0000 · [email protected]
Nextpeptide Inc+86-0571-81612335 +8613336028439 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…