Basic information
- CAS
611-03-0- Standard SMILES
Nc1ccc(C(=O)O)c(N)c1- InChIKey
LDQMZKBIBRAZEA-UHFFFAOYSA-N- Molecular formula
- C7H8N2O2
- Average molar mass
- 152.15 g/mol
- Monoisotopic mass
- 152.0585775
Overview
2,4-Diaminobenzoic acid has been reported in Daucus carota, Streptomyces flocculus, and Streptomyces albus with data available.
Names & identifiers
- Preferred name
- 2,4-Diaminobenzoic acid
- IUPAC
- 2,4-diaminobenzoic acid
- English name
- 2,4-Diaminobenzoic acid
- Molecular formula
- C7H8N2O2
- Molecular weight
- 152.15
Names & synonyms
2,4-Diaminobenzoic acid611-03-04-Aminoanthranilic acidDTXSID20209972RefChem:82276DTXCID70132463Benzoic acid, 2,4-diamino-MFCD001893832,4-DiaminobenzoicacidSCHEMBL715406CHEMBL3305851LDQMZKBIBRAZEA-UHFFFAOYSA-N
Show more names
2,4-bis(azanyl)benzoic acid2,4-DIAMINOBENZOIC ACID DIHYDROCHLORIDE
STR02934AKOS009159350SB76665SY287888CS-0157057D95034EN300-1252187F452405
Database identifiers
- CAS
611-03-0- PubChem CID
- 69134
- DTXSID
DTXSID20209972- ChEMBL
CHEMBL3305851- EC Number
- 804-175-1
- Nikkaji
- J95.530B
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 89.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 161
Experimental & physicochemical properties
LogP-0.31
Physicochemical properties
- Melting point
- 140 °C · 140°C
- Boiling point
- 274.61 °C · 274.61°C (rough estimate)
- Density
- 1.2804 · 1.2804 (rough estimate)
- refractive index
- 1.52 · 1.5200 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- solid
- pka
- 5.6 · 5.60±0.10(Predicted)
- Appearance
- Brown to black Solid
- InChI
- 1S/C7H8N2O2.2ClH/c8-4-1-2-5(7(10)11)6(9)3-4;;/h1-3H,8-9H2,(H,10,11);2*1H
- InChIKey
- LAVHFNVUGYKNGS-UHFFFAOYSA-N
- SMILES
- Cl.Cl.Nc1ccc(c(N)c1)C(O)=O
- CAS DataBase Reference
- 611 · 611-03-0
- 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
H302 (100%): 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 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- WGK 3
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS08
- hazard_code
- Xn
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H341
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P501-P202-P201-P264-P280-P308+P313-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P405
Chemistry & industry
Applications
Uses2,4-Diaminobenzoic Acid is a reagent used in the optimization of quinazolinones acting as anti-tubercular agents. Also used in the preparation of DNA Polymerase III inhibitors.
Upstream & downstream products
Downstream products
Suppliers23 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Sinco Pharmachem (ShenZhen) R&D Co., Ltd.+86-18603013401 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
杭州云易国科生物科技有限公司
Related reactions
2 records
Compound notes
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