CAS 19064-71-2 1-CHLORO-4-METHOXYPHTHALAZINE molecular structure

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CAS RN: 19064-71-2

1-CHLORO-4-METHOXYPHTHALAZINE

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Product code: starshine_CAS19064-71-2
Purity/Analytical Methods: >99.0%

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19064-71-2 / 1-chloro-4-methoxyphthalazine

Standard CAS: 19064-71-2 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

19064-71-2

Multi CAS

Molecular Formula

C9H7ClN2O

Molecular Weight

194.620000

Exact Mass

194.024691

SMILES

COC1=NN=C(C2=CC=CC=C21)Cl

InChI

InChI=1S/C9H7ClN2O/c1-13-9-7-5-3-2-4-6(7)8(10)11-12-9/h2-5H,1H3

InChIKey

GWYZIDACSVOFQB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.11

Rotatable bonds

H-bond acceptors

Molar refractivity

51.1

TPSA

35.01

LogP / Solubility

WLOGP

2.29

MLOGP

2.02

XLogP3

2.9

Consensus LogP

2.4

Log S (ESOL)

-2.99

Class (ESOL)

Moderately soluble

Log S (Ali)

-2.81

Class (Ali)

Moderately soluble

Log S (SILICOS-IT)

-2.95

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.28

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501