Basic information
- CAS
42823-63-2- Standard SMILES
N=C(N)c1cccc(C(=O)O)c1- InChIKey
WPNGNBVDEYRVGT-UHFFFAOYSA-N- Molecular formula
- C8H8N2O2
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.0585775
Names & identifiers
- Preferred name
- 3-(Aminoiminomethyl)benzoic acid
- IUPAC
- 3-carbamimidoylbenzoic acid
- English name
- 3-CARBAMIMIDOYL-BENZOIC ACID
- Molecular formula
- C8H8N2O2
- Molecular weight
- 164.16
Names & synonyms
3-carbamimidoylbenzoic Acid52820-49-2Ataluren metabolite M24HDD4R2AEW3-(aminoiminomethyl)benzoic acidUNII-4HDD4R2AEWBenzoic acid, 3-(aminoiminomethyl)-DTXSID00962715RefChem:198202DTXCID2013905113-CARBAMIMIDOYL-BENZOIC ACIDCHEMBL3247184
Show more names
3-(AMINOIMINOMETHYL)-BENZOIC ACIDBenzoic acid, 3-(aminoiminomethyl)- (9CI)
3-(Aminoiminomethyl)-benzoic acid HClSCHEMBL431391BDBM50010247AKOS006276125CS-0499230
Database identifiers
- CAS
42823-63-2、52820-49-2- PubChem CID
- 3676069
- DTXSID
DTXSID00962715- ChEMBL
CHEMBL3247184- UNII
- 4HDD4R2AEW
- Nikkaji
- J2.090.381C
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 87.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 203
Physicochemical properties
- FDA UNII
- 4 HDD4R2AEW · 4HDD4R2AEW
Chemistry & industry
Suppliers3 total
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
上海腾彤化工科技有限公司17602173738 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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