4-(3-Indolylmethylamino)benzoic acid
Basic information
- CAS
74028-16-3- Standard SMILES
O=C(O)c1ccc(NCc2c[nH]c3ccccc23)cc1- InChIKey
VUFNUVKPAYTNTE-UHFFFAOYSA-N- Molecular formula
- C16H14N2O2
- Average molar mass
- 266.29 g/mol
- Monoisotopic mass
- 266.10552769
Names & identifiers
- Preferred name
- 4-(3-Indolylmethylamino)benzoic acid
- IUPAC
- 4-(1H-indol-3-ylmethylamino)benzoic acid
- English name
- 4-(3-Indolylmethylamino)benzoic acid
- Molecular formula
- C16H14N2O2
- Molecular weight
- 266.29
Names & synonyms
74028-16-34-(3-indolylmethylamino)benzoic acidRefChem:513281661-101-94-(((1H-Indol-3-yl)methyl)amino)benzoic acid4-{[(1H-indol-3-yl)methyl]amino}benzoic acidSCHEMBL1514620AKOS0116166904-(((1H-Indol-3-yl)methyl)amino)benzoicacidBenzoic acid, 4-[(1H-indol-3-ylmethyl)amino]-
Database identifiers
- CAS
74028-16-3- PubChem CID
- 3700883
- EC Number
- 661-101-9
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 65.1 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 339
Physicochemical properties
- Melting point
- 168 · 168-169 °C
- Boiling point
- 537.1 · 537.1±35.0 °C(Predicted)
- Density
- 1.368 · 1.368±0.06 g/cm3(Predicted)
- pka
- 4.75 · 4.75±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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