1,4-Dihydroxy-2-naphthoic acid

HCID 671

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Basic information

CAS: 31519-22-9
Standard SMILES: O=C(O)c1cc(O)c2ccccc2c1O
InChIKey: VOJUXHHACRXLTD-UHFFFAOYSA-N
Molecular formula: C11H8O4
Average molar mass: 204.18 g/mol
Monoisotopic mass: 204.04225874

Overview

1,4-dihydroxy-2-naphthoic acid is a naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4. It has a role as an Escherichia coli metabolite. It is a member of naphthalenediols, a naphthoic acid, a dihydroxy monocarboxylic acid and a naphthohydroquinone. It is functionally related to a 2-naphthoic acid. It is a conjugate acid of a 1,4-dihydroxy-2-naphthoate.

Names & identifiers

Preferred name: 1,4-Dihydroxy-2-naphthoic acid
IUPAC: 1,4-dihydroxynaphthalene-2-carboxylic acid
English name: 1,4-Dihydroxy-2-naphthoic acid
Molecular formula: C11H8O4
Molecular weight: 204.18

Names & synonyms

1,4-Dihydroxy-2-naphthoic acid31519-22-91,4-Dihydroxynaphthalene-2-carboxylic acid1,4-Dihydroxy-2-naphthalenecarboxylic acidDTXSID00377301U77MR5Q7ODTXCID8017730CHEBI:18094RefChem:906982250-674-72-Naphthalenecarboxylic acid, 1,4-dihydroxy-MFCD00010370

Show more names

DHNA1,4-dihydroxy-2-naphthoate4-Dihydroxy-2-naphthoic acid1,4-Hydroxy-2-naphthoic acid1,4-Dohydroxy-2-naphthoic acid1,4 -DIHYDOXY-2-NAPHTHOIC ACIDAminolevulinic Acid Impurity 71,4-DIHYDROXY-2-NAPHTHALIC ACID

1,4-Dihydroxy-2-naphtoic acidUNII-1U77MR5Q7O1,4-Dihydroxy-2-naphthoicAcidEINECS 250-674-7CBMicro_022187bmse000688C03657Oprea1_682770

Database identifiers

CAS: 31519-22-9
PubChem CID: 671
DTXSID: DTXSID0037730
ChEMBL: CHEMBL1232286
ChEBI: CHEBI:18094
UNII: 1U77MR5Q7O
EC Number: 250-674-7
Nikkaji: J27.838F

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 77.8 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 15
Formal charge: 0
Complexity: 253

Physicochemical properties

Melting point: 220 °C · 220 °C (dec.) (lit.)
Boiling point: 461.7 · 461.7±40.0 °C(Predicted)
Density: 1.535 · 1.535±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 2.89 · 2.89±0.30(Predicted)
color: White to Amber to Dark green
Water Solubility: Slightly soluble in water.
InChI: InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
InChIKey: VOJUXHHACRXLTD-UHFFFAOYSA-N
SMILES: C1(O)=C2C(C=CC=C2)=C(O)C=C1C(O)=O
CAS DataBase Reference: 31519 · 31519-22-9(CAS DataBase Reference)
FDA UNII: 1 U77MR5Q7O · 1U77MR5Q7O
EPA Substance Registry System: 2 · 2-Naphthalenecarboxylic acid, 1,4-dihydroxy- (31519-22-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 302 · P302+P352-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: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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 · 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 42 reports by companies from 5 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: 29182900
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: P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Naphthalenecarboxylic acid, 1,4-dihydroxy-: ACTIVE

Applications

Uses1,4-Dihydroxy-2-naphthoic acid from Propionibacterium freudenreichii is known to promote the proliferation of Bifidobacterium. It has potential therapeutic application for psoriasis treatment.

General Description1,4-Dihydroxy-2-naphthoic acid from Propionibacterium freudenreichii is known to promote the proliferation of Bifidobacterium. It has potential therapeutic application for psoriasis treatment.

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

常州佳德医药科技有限公司18006124028 · [email protected]

成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Additional notes

DefinitionChEBI: A naphthoic acid that is 2-naphthoic acid substituted by hydroxy groups at positions 1 and 4.

Related reactions

11 records

New reaction record

HRID 126962As reactantuspto-grants-1981_03

HRID 848201As reactantuspto-grants-1981_10

HRID 848575As reactantuspto-grants-1981_10

HRID 848576As reactantuspto-grants-1981_10

HRID 972164As reactantuspto-grants-1977_10

HRID 1381087As reactantuspto-grants-1986_04

HRID 1390179As reactantuspto-grants-1979_02

HRID 1706005As reactantuspto-grants-1980_06

Compound notes

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