3-Aminophthalic acid

HCID 79490CAS 5434-20-8

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Basic information

Standard SMILES: Nc1cccc(C(=O)O)c1C(=O)O
InChIKey: WGLQHUKCXBXUDV-UHFFFAOYSA-N
Molecular formula: C8H7NO4
Average molar mass: 181.15 g/mol
Monoisotopic mass: 181.0375077

Names & identifiers

Preferred name: 3-Aminophthalic acid
IUPAC: 3-aminophthalic acid
English name: 3-AMINOPHTHALIC ACID
Molecular formula: C8H7NO4
Molecular weight: 181.15

Names & synonyms

3-Aminophthalic acid3-Amino-1,2-benzenedicarboxylic acidPhthalic acid, 3-amino-1,2-Benzenedicarboxylic acid, 3-amino-o-Aminophthalic acidUNII-7XV0V19ZDG7XV0V19ZDGEINECS 226-595-9NSC 15741NSC-15741DTXSID9063879POMNLIDOMIDE METABOLITE M2

Show more names

AKOS AUF2103Pomalidomide M23-AminophthalicaciRSYY(Apremilast)-18Pomalidomide Impurity MPomalidomide Impurity H3-Aminophthalic acid,95%

RefChem:92988DTXCID1041687226-595-9WGLQHUKCXBXUDV-UHFFFAOYSA-N5434-20-83-aminobenzene-1,2-dicarboxylic acid857040-74-5MFCD00075053

Database identifiers

CAS: 5434-20-8
PubChem CID: 79490
DTXSID: DTXSID9063879
ChEMBL: CHEMBL2420929
UNII: 7XV0V19ZDG
EC Number: 226-595-9
Nikkaji: J81.028B

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 101 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 180 · 180-185 °C(lit.)
Boiling point: 436.4 · 436.4±40.0 °C(Predicted)
Density: 1.551 · 1.551±0.06 g/cm3(Predicted)
solubility: soluble in Methanol
pka: 3.41 · 3.41±0.10(Predicted)
form: Crystalline Powder
color: Yellow
Major Application: peptide synthesis
InChI: InChI=1S/C8H7NO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey: WGLQHUKCXBXUDV-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=CC(N)=C1C(O)=O
CAS DataBase Reference: 5434 · 5434-20-8(CAS DataBase Reference)
FDA UNII: 7 XV0V19ZDG · 7XV0V19ZDG
EPA Substance Registry System: 3 · 3-Aminophthalic acid (5434-20-8)
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29224985 · 29224985
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 40 reports by companies from 3 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
tsca: TSCA listed
hs_code: 29224985
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
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: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,2-Benzenedicarboxylic acid, 3-amino-: INACTIVE

Applications

Uses3-Aminophthalic Acid is a reactant used in the preparation of local anesthetics. Also used as a precursor for a reagent in the synthesis of Apremilast (A729700).