Basic information
- CAS
100872-69-3- Standard SMILES
O=C(O)c1ccccc1C(=O)NCc1cccnc1- InChIKey
QKTSHBZADBQZMY-UHFFFAOYSA-N- Molecular formula
- C14H12N2O3
- Average molar mass
- 256.26 g/mol
Names & identifiers
- Preferred name
- N-Pyridin-3-ylmethyl-phthalamic acid
- IUPAC
- 2-(pyridin-3-ylmethylcarbamoyl)benzoic acid
- English name
- N-Pyridin-3-ylmethyl-phthalamic acid
- Molecular formula
- C14H12N2O3
- Molecular weight
- 256.26
Names & synonyms
N-Pyridin-3-ylmethyl-phthalamic acid100872-69-32-((Pyridin-3-ylmethyl)carbamoyl)benzoic acid2-(pyridin-3-ylmethylcarbamoyl)benzoic acid2-{[(pyridin-3-yl)methyl]carbamoyl}benzoic acidMLS000068079Oprea1_478138Oprea1_761515SCHEMBL8432202CHEMBL1379269HMS2301I16AKOS000301132
Show more names
Benzoic acid, 2-[[(3-pyridinylmethyl)amino]carbonyl]-
2-(3-pyridylmethylcarbamoyl)benzoic acidSMR000009743CS-0364187ST500061032-((Pyridin-3-ylmethyl)carbamoyl)benzoicacid2-[N-(3-pyridylmethyl)carbamoyl]benzoic acid2-([(pyridin-3-ylmethyl) amino] carbonyl) benzoic acidF0286-0433
Database identifiers
- CAS
100872-69-3- ChEMBL
CHEMBL1379269
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Melting point
- 157 · 157-158 °C
- Boiling point
- 544.1 · 544.1±40.0 °C(Predicted)
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- pka
- 3.45 · 3.45±0.36(Predicted)
- form
- solid
- InChI
- 1S/C14H12N2O3/c17-13(16-9-10-4-3-7-15-8-10)11-5-1-2-6-12(11)14(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
- InChIKey
- QKTSHBZADBQZMY-UHFFFAOYSA-N
- UNSPSC Code
- 12352106 · 12352106
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P332+P313-P337+P313-P362+P364
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- WGK Germany
- 3 · WGK 3
- HazardClass
- IRRITANT
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
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P332+P313-P337+P313-P362+P364
Chemistry & industry
Suppliers13 total
Fluorochem Ltd[email protected]
UK GREEN SCIENTIFIC CO.,LIMITED[email protected]
Carbone Scientific CO., LTD[email protected]
FLRO-SR[email protected]
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
圣克鲁斯生物技术（上海）有限公司021-60936350 · [email protected]
INTRCHM-FLUR[email protected]
爱必信（上海）生物科技有限公司021-38015121-8802 · [email protected]
ASINEX-REAG[email protected]
MATRIX[email protected]
CHEMCOLLECT[email protected]
SIGMAALDRICH—
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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