3-[(1H-benzotriazol-1-ylmethyl)amino]benzoic acid
Basic information
- CAS
62001-42-7- Standard SMILES
O=C(O)c1cccc(NCn2nnc3ccccc32)c1- InChIKey
LEMGAEUKCNKGIB-UHFFFAOYSA-N- Molecular formula
- C14H12N4O2
- Average molar mass
- 268.27 g/mol
- Monoisotopic mass
- 268.09602564
Names & identifiers
- Preferred name
- 3-[(1H-benzotriazol-1-ylmethyl)amino]benzoic acid
- IUPAC
- 3-(benzotriazol-1-ylmethylamino)benzoic acid
Names & synonyms
62001-42-73-{[(1H-1,2,3-benzotriazol-1-yl)methyl]amino}benzoic acid3-(((1H-benzo[d][1,2,3]triazol-1-yl)methyl)amino)benzoic acid3-[(1H-benzotriazol-1-ylmethyl)amino]benzoic acid3-(benzotriazol-1-ylmethylamino)benzoic acid3-[(1H-1,2,3-benzotriazol-1-ylmethyl)amino]benzoic acid3-((1H-1,2,3-BENZOTRIAZOL-1-YLMETHYL)AMINO)BENZOIC ACIDOprea1_352277Oprea1_515661CBDivE_006226CHEMBL5023895BBL003874
Show more names
MFCD00426878STK396399AKOS000547041VS-014403-[(benzotriazolylmethyl)amino]benzoic acidCS-0359362ST50220428AG-690/36482001
Database identifiers
- CAS
62001-42-7- PubChem CID
- 838409
- ChEMBL
CHEMBL5023895- EC Number
- 103-590-9
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 352
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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