3-Amino-4-methylbenzoic acid (HCID 75568)

Names & identifiers

Preferred name: 3-Amino-4-methylbenzoic acid
IUPAC: 3-amino-4-methylbenzoic acid
English name: 3-Amino-4-methylbenzoic acid
Molecular formula: C8H9NO2
Molecular weight: 151.16

Names & synonyms

3-Amino-4-methylbenzoic acid2458-12-03-Amino-p-toluic acidBenzoic acid, 3-amino-4-methyl-2-TOLUIDINE-4-CARBOXYLIC ACIDUNII-BU165505VMDTXSID30179319NSC-597BU165505VMEINECS 219-543-1NSC 597NSC-127033

Show more names

Nilotinib Related compound CH-(3)ATL(4)-OHCompound Fr14428H-(3)ABZ(4-ME)-OHNilotinib USP RC CRARECHEM AL BO 10393-Amino-4-methylbenz3-Amino-p-toluylsure3-AMINO-4-TOLUIC ACID

NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C [EP IMPURITY]NILOTINIB HYDROCHLORIDE MONOHYDRATE IMPURITY C (EP IMPURITY)RefChem:92912DTXCID10101810InChI=1/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11XKFIFYROMAAUDL-UHFFFAOYSA-NMFCD000077423-Amino-4-Methyl-Benzoic Acid

Database identifiers

CAS: 2458-12-0
PubChem CID: 75568
DTXSID: DTXSID30179319
UNII: BU165505VM
EC Number: 219-543-1
Nikkaji: J1.812K

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 164 · 164-168 °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)
pka: 4.61 · 4.61±0.10(Predicted)
form: Crystalline Powder
color: Pink to grayish
Water Solubility: Very soluble in water.
BRN: 2082449 · 2082449
Stability: Hygroscopic
Major Application: peptide synthesis
InChI: 1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
InChIKey: XKFIFYROMAAUDL-UHFFFAOYSA-N
SMILES: Cc1ccc(cc1N)C(O)=O
CAS DataBase Reference: 2458 · 2458-12-0(CAS DataBase Reference)
FDA UNII: 165505 VM · BU165505VM
NIST Chemistry Reference: 3 · 3-Amino-4-methylbenzoic acid(2458-12-0)
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-24/25
WGK Germany: 3 · 3
HS Code: 29224995 · 29224995
Storage Class: 11 · 11 - Combustible Solids

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 46 reports by companies from 6 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: 29224995
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses3-Amino-4-methylbenzoic acid is used as a starting material to synthesize cyclopropamitosene compounds, which have potential antitumour activity. 3-Amino-4-methylbenzoic acid also has some partial herbicidal activity.

Uses3-Amino-4-methylbenzoic acid, is a raw material used in synthesis. It is also used as an organic intermediate, Pharmaceutical intermediate.

Upstream & downstream products

Upstream raw materials

4-(Chloromethyl)tolunitrile Benzonitrile, 4-(chloromethyl)-3-nitro-4-Methyl-3-nitrobenzoic acid 2-Bromo-p-cymene 3-Amino-4-methylbenzonitrile Hydrochloric acid 3-Acetamido-4-methylbenzoic acid p-Toluic acid

Downstream products

Methyl 1H-indazole-6-carboxylate 4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid Methyl 3-cyano-4-Methylbenzoate Methyl 3-amino-4-methylbenzoate 5-aMino-2-broMo-4-Methylbenzoic acid Methyl ester 3-[(Aminoiminomethyl)amino]-4-methylbenzoic acid ethyl ester mononitrate

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

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]

Related reactions

64 records

New reaction record

HRID 1087As reactantuspto-grants-1998_03

HRID 14162As reactantuspto-grants-2010_06

HRID 22659As reactantuspto-grants-2005_02

HRID 110001As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 150244As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 166815As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 248675As reactantuspto-grants-1993_05

HRID 348953As reactantuspto-grants-2007_02

Linked notes

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Basic information