Methyl p-aminosalicylate

HCID 77787

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Basic information

CAS: 4136-97-4
Standard SMILES: COC(=O)c1ccc(N)cc1O
InChIKey: QQOXBFUTRLDXDP-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Overview

P-Aminosalicylic acid methyl ester is an aromatic amine.

Names & identifiers

Preferred name: Methyl p-aminosalicylate
IUPAC: methyl 4-amino-2-hydroxybenzoate
English name: METHYL 4-AMINOSALICYLATE
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

Methyl p-aminosalicylateRefChem:818009223-958-3Methyl 4-Amino-2-hydroxybenzoate4136-97-4METHYL 4-AMINOSALICYLATEPas methyl esterp-Aminosalicylic acid methyl ester4-AMINOSALICYLIC ACID METHYL ESTERMFCD00088091Benzoic acid, 4-amino-2-hydroxy-, methyl estermethyl 4-amino-2-hydroxybenzenecarboxylate

Show more names

4-AMINOSALICYLATEpasmethylesterTHYL 4-AMINOSALICYLATEmethylp-aminosalicylateMethdilazine Impurity 1P-AMINO METHYL SALICYLATE4-AMINOSALICYLICMETHYLESTER4-AMINOSALICYLIC ACID ESTER

methyl 4-amino-2-hydroxy-benzoateSalicylic acid, amino-, methyl ester4-amino-2-hydroxybenzoic acid methyl ester3-hydroxy-4-methoxycarbonylaniline4-amino-2-hydroxy-benzoic acid methyl esterNSC-30263NSC-48927EN300-177151

Database identifiers

CAS: 4136-97-4
PubChem CID: 77787
DTXSID: DTXSID80194310
ChEMBL: CHEMBL1458862
ChEBI: CHEBI:35089
UNII: KKK6HU29FV
EC Number: 223-958-3
Nikkaji: J45.062F

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 120 · 120-123°C
Boiling point: 120 °C · 120 °C
Density: 1.305 · 1.305±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 9.81 · 9.81±0.10(Predicted)
form: Powder
color: White to Pale Beige
Water Solubility: Slightly soluble in water.
λmax: 254 nm · 254nm(lit.)
CAS DataBase Reference: 4136 · 4136-97-4(CAS DataBase Reference)
FDA UNII: 6 HU29FV · KKK6HU29FV
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
RTECS: 1683000 · VO1683000
HazardClass: IRRITANT
HS Code: 2922500090 · 2922500090
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 10 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.