CAS 19064-69-8 1-AMINOPHTHALAZINE molecular structure

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CAS RN: 19064-69-8

1-AMINOPHTHALAZINE

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Product code: starshine_CAS19064-69-8
Purity/Analytical Methods: >99.0%

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19064-69-8 / phthalazin-1-amine

Standard CAS: 19064-69-8 Multi CAS: No

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

19064-69-8

Multi CAS

Molecular Formula

C8H7N3

Molecular Weight

145.160000

Exact Mass

145.063997

SMILES

C1=CC=C2C(=C1)C=NN=C2N

InChI

InChI=1S/C8H7N3/c9-8-7-4-2-1-3-6(7)5-10-11-8/h1-5H,(H2,9,11)

InChIKey

WTYSCLHDMXBMKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

H-bond acceptors

H-bond donors

Molar refractivity

43.95

TPSA

51.8

LogP / Solubility

WLOGP

1.21

MLOGP

1.06

XLogP3

0.8

Consensus LogP

1.02

Log S (ESOL)

-2.18

Class (ESOL)

Moderately soluble

Log S (Ali)

-1.63

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.61

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.74

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)

Acute Toxic Irritant

Signal

Danger

GHS Hazard Statements

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (66.7%): 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+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501