4-Amino-3-methylbenzoic acid
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Basic information
- CAS
2486-70-6- Standard SMILES
Cc1cc(C(=O)O)ccc1N- InChIKey
NHFKECPTBZZFBC-UHFFFAOYSA-N- Molecular formula
- C8H9NO2
- Average molar mass
- 151.16 g/mol
- Monoisotopic mass
- 151.06332853
Names & identifiers
- Preferred name
- 4-Amino-3-methylbenzoic acid
- IUPAC
- 4-amino-3-methylbenzoic acid
- English name
- 4-Amino-3-methylbenzoic acid
- Molecular formula
- C8H9NO2
- Molecular weight
- 151.16
Names & synonyms
4-Amino-3-methylbenzoic acid2486-70-63-methyl-4-aminobenzoic acidBenzoic acid, 4-amino-3-methyl-UNII-201CXT4H5V201CXT4H5VEINECS 219-629-9NSC-227945NHFKECPTBZZFBC-UHFFFAOYSA-DTXSID40179562M-TOLUIC ACID, 4-AMINO-NSC 227945
Show more names
Fluralaner-034RARECHEM AL BO 23964-Amino-3-methylbenz4-Amino-n-toluic acid3-Methyl-4-AMino acidCarbidopa Impurity 24Fluralaner Impurity 544-Amino-3-methylbenzoic
RefChem:97754DTXCID00102053219-629-9InChI=1/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11)NHFKECPTBZZFBC-UHFFFAOYSA-N4-Amino-m-toluic acidMFCD000077364-amino-3-methyl-benzoic acid
Database identifiers
- CAS
2486-70-6- PubChem CID
- 75598
- DTXSID
DTXSID40179562- ChEMBL
CHEMBL3278361- UNII
- 201CXT4H5V
- EC Number
- 219-629-9
- Nikkaji
- J80.502E
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 158
Experimental & physicochemical properties
LogP1.37
Physicochemical properties
- Melting point
- 169 · 169-171 °C (lit.)
- Boiling point
- 273.17 °C · 273.17°C (rough estimate)
- Density
- 1.2023 · 1.2023 (rough estimate)
- refractive index
- 1.581 · 1.5810 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.93 · 4.93±0.10(Predicted)
- color
- Pale Brown to Light Brown
- BRN
- 2802615 · 2802615
- Stability
- Light Sensitive
- Major Application
- peptide synthesis
- InChI
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338-P280a-P304+P340-P405-P501a
Chemistry & industry
Pharmacology
Metabolism/Metabolites4-amino-3-methylbenzoic acid has known human metabolites that include 4-(Acetylamino)-3-methylbenzoic acid.
Applications
Uses4-Amino-3-methylbenzoic Acid is used in preparation of Amide-substituted Benzo[d]imidazole compounds as selective inhibitors of indoleamine-2,3-dioxygenases.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
59 records
Compound notes
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