4-Amino-3-methylbenzoic acid

HCID 75598CAS 2486-70-6
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.8
Topological polar surface area
63.3 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]

Related reactions

59 records
New reaction record

Linked notes

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