CAS 10533-30-9 1H-isoindole, 2,3,3a,4,7,7a-hexahydro- molecular structure

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CAS RN: 10533-30-9

1H-isoindole, 2,3,3a,4,7,7a-hexahydro-

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Product code: starshine_CAS10533-30-9
Purity/Analytical Methods: >99.0%

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10533-30-9 / 2,3,3a,4,7,7a-hexahydro-1H-isoindole

cis-2,3,3a,4,7,7a-hexahydro-1h-isoindole | (3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole | MFCD08848198

Standard CAS: 10533-30-9 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10533-30-9

Multi CAS

Yes

Molecular Formula

C8H13N

Molecular Weight

123.200000

Exact Mass

123.104799

SMILES

C1C=CCC2C1CNC2

InChI

InChI=1S/C8H13N/c1-2-4-8-6-9-5-7(8)3-1/h1-2,7-9H,3-6H2

InChIKey

HWZHYUCYEYJQTE-UHFFFAOYSA-N

Synonyms

cis-2,3,3a,4,7,7a-hexahydro-1h-isoindole (3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole MFCD08848198 TT9ML8F6ID (3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.75

H-bond acceptors

H-bond donors

Molar refractivity

38.22

TPSA

12.03

LogP / Solubility

WLOGP

1.17

MLOGP

1.02

XLogP3

1.2

Consensus LogP

1.13

Log S (ESOL)

-1.34

Class (ESOL)

Soluble

Log S (Ali)

-1.42

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.43

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)

-2.64

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

2.5

Safety & Transport

Pictogram(s)

Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H227 (50%): Combustible liquid [Warning Flammable liquids] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

Precautionary Statement Codes

P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501