1-Aza-6,9-dichloro-2-methoxyacridine

HCID 23107

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Basic information

CAS: 6626-40-0
Standard SMILES: COc1ccc2nc3cc(Cl)ccc3c(Cl)c2n1
InChIKey: KHPZCNJKNIHKPI-UHFFFAOYSA-N
Molecular formula: C13H8Cl2N2O
Average molar mass: 279.12 g/mol
Monoisotopic mass: 278.00136824

Names & identifiers

Preferred name: 1-Aza-6,9-dichloro-2-methoxyacridine
IUPAC: 7,10-dichloro-2-methoxybenzo[b][1,5]naphthyridine
English name: 7,10-dichloro-2-methoxybenzo[b]-1,5-naphthyridine
Molecular formula: C13H8Cl2N2O
Molecular weight: 279.12

Names & synonyms

6626-40-07,10-Dichloro-2-methoxybenzo[b]-1,5-naphthyridine1-Aza-6,9-dichloro-2-methoxyacridine7,10-Dichloro-2-methoxybenzo(b)-1,5-naphthyridineRF6V2XW3SXEINECS 229-588-9NSC 598627,10-Dichloro-2-methoxypyrido(3,2-b)quinolineBRN 0241112Pyrido(3,2-b)quinoline, 7,10-dichloro-2-methoxy-Benzo[b]-1,5-naphthyridine, 7,10-dichloro-2-methoxy-UNII-RF6V2XW3SX

Show more names

PNB 100GMalaridine Impurity 19Pyronaridine Impurity 1Pyronaridine Impurity 102,7,10-trichlorobenzo[b][1,5]naphthyridine

NSC-59862BENZO(b)-1,5-NAPHTHYRIDINE, 7,10-DICHLORO-2-METHOXY-DTXSID702164594-23-00-02772 (Beilstein Handbook Reference)7,10-Dichloro-2-methoxypyrido[3,2-b]quinolineRefChem:74918DTXCID201389507,10-dichloro-2-methoxybenzo[b][1,5]naphthyridine

Database identifiers

CAS: 6626-40-0
PubChem CID: 23107
DTXSID: DTXSID70216459
UNII: RF6V2XW3SX
EC Number: 229-588-9
Nikkaji: J42.019K

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 35 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 18
Formal charge: 0
Complexity: 305

Physicochemical properties

Melting point: 186 · 186-187 °C
Boiling point: 434 · 434.0±40.0 °C(Predicted)
Density: 1.453 · 1.453±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform (Sparingly), DMSO (Slightly, Heated), Methanol (Slightly, Heated)
form: Solid
pka: 0.49 · 0.49±0.40(Predicted)
color: Pale Yellow
InChI: InChI=1S/C13H8Cl2N2O/c1-18-11-5-4-9-13(17-11)12(15)8-3-2-7(14)6-10(8)16-9/h2-6H,1H3
InChIKey: KHPZCNJKNIHKPI-UHFFFAOYSA-N
SMILES: N1=C2C(N=C(OC)C=C2)=C(Cl)C2=CC=C(Cl)C=C12
FDA UNII: 6 V2XW3SX · RF6V2XW3SX
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 413 · H413-H315-H301-H318-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

Signal word: Danger
Symbol(GHS): GHS05,GHS06
Hazard statements: H413-H315-H301-H318-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P310-P321-P330-P405-P501-P280-P305+P351+P338-P310