4-Aminobenzene-1,3-dioic acid

HCID 11355852CAS 33890-03-8
Substructure searchFind similar structures

Basic information

Standard SMILES
Nc1ccc(C(=O)O)cc1C(=O)O
InChIKey
BDBLLWHZWCBDAR-UHFFFAOYSA-N
Molecular formula
C8H7NO4
Average molar mass
181.15 g/mol
Monoisotopic mass
181.0375077

Names & identifiers

Preferred name
4-Aminobenzene-1,3-dioic acid
IUPAC
4-aminobenzene-1,3-dicarboxylic acid
English name
4-Aminoisophthalic acid
Molecular formula
C8H7NO4
Molecular weight
181.15

Names & synonyms

4-AMINOBENZENE-1,3-DIOIC ACIDRefChem:518184608-911-04-Aminoisophthalic acid33890-03-84-aminobenzene-1,3-dicarboxylic AcidMFCD001020084-Aminoisophthalicacid4-amino isophthalic acid4-amino-isophthalic acid5-carboxyanthranilic acid1,3-Benzenedicarboxylic acid, 4-amino-
Show more names
-Aminoisophthalic acid4-aminometabenzenedimacetic acid4-aminobenzene-1,3-dicarboxylicaci4-Amino-1,3-benzenedicarboxylic acidtert-butyl 2-(4-Methoxybenzyl)-3-oxospiro[isoindoline-1,4'-piperidine]-1'-carboxylate
SCHEMBL265109SCHEMBL714771CHEMBL3278363SCHEMBL29593435DTXSID70463305IBA89003AKOS002677164AS-45754

Database identifiers

CAS
33890-03-8
PubChem CID
11355852
DTXSID
DTXSID70463305
ChEMBL
CHEMBL3278363
EC Number
608-911-0
Nikkaji
J88.891E

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
101 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
5
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
336 · 336-337℃
Boiling point
458.1 · 458.1±40.0 °C(Predicted)
Density
1.551 · 1.551
storage temp.
RT, protect from light
pka
4.49 · 4.49±0.10(Predicted)
Appearance
Off-white to brown Solid

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, 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.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

Safety data

hs_code
29173990
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H315-H319-H335
Precautionary statements
P261-P305+P351+P338

Chemistry & industry

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]

Related reactions

19 records
New reaction record

Linked notes

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