CAS 605-62-9 4-Nitro-1-naphthol (HCID 343829)

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Basic information

CAS: 605-62-9
Standard SMILES: O=[N+]([O-])c1ccc(O)c2ccccc12
InChIKey: AUIRNGLMBHIITH-UHFFFAOYSA-N
Molecular formula: C10H7NO3
Average molar mass: 189.17 g/mol
Monoisotopic mass: 189.04259308

Names & identifiers

Preferred name: 4-Nitro-1-naphthol
IUPAC: 4-nitronaphthalen-1-ol
English name: 4-Nitro-1-naphthol
Molecular formula: C10H7NO3
Molecular weight: 189.17

Names & synonyms

4-Nitro-1-naphthol605-62-94-NitronaphthalenolDTXSID00209238NSC 400336RefChem:100007DTXCID20131729AUIRNGLMBHIITH-UHFFFAOYSA-N4-nitronaphthalen-1-ol1-Naphthalenol, 4-nitro-1-Hydroxy-4-nitronaphthalene4-nitronaphthol

Show more names

4-Nitro-1-naphthol>4-nitro-1-naphthalenol4-Nitro-1-naphthol,99%4-Nitro-1-naphthol, ≥ 98.0%

KAT8-IN-1MFCD021793924-nitro-1-hydroxynaphthaleneSCHEMBL589663CHEMBL2312200BDBM50425036HY-W015239SY029584

Database identifiers

CAS: 605-62-9
PubChem CID: 343829
DTXSID: DTXSID00209238
ChEMBL: CHEMBL2312200
EC Number: 611-992-5
Nikkaji: J95.059I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 226

Physicochemical properties

Melting point: 165 · 165-168°C
Boiling point: 398.8 · 398.8±25.0 °C(Predicted)
Density: 1.413 · 1.413±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: powder to crystal
pka: 6.22 · 6.22±0.40(Predicted)
color: Light yellow to Brown
BRN: 1959672 · 1959672
InChI: InChI=1S/C10H7NO3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,12H
InChIKey: AUIRNGLMBHIITH-UHFFFAOYSA-N
SMILES: C1(O)=C2C(C=CC=C2)=C([N+]([O-])=O)C=C1
CAS DataBase Reference: 605 · 605-62-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H335-H302-H319

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 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 CategoriesAcute Tox. 4 (71.4%)

Safety data

ridadr: 2811
hs_code: 29042090
risk_code: 36/37/38-41
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H315-H335-H302-H319
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications · 1 item

UsesKAT8-IN-1 is a lysine (K) acetyltransferase 8 (KAT8) inhibitor, with IC50s of 141 μM (KAT8), 221 μM (KAT2B), 106 μM (KAT3B), respectively. KAT8 inhibits histone acetyltransferases (HATs), and could result in disease states, such as cancer or inflammatory diseases[1].