3-Aminophthalic acid
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Basic information
- CAS
5434-20-8- 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 propertiesFilling in
- XLogP
- 0.8
- Topological polar surface area
- 101 Ų
- 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
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 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).
Related reactions
50 records
Compound notes
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