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CAS 1008-92-0 2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBONITRILE molecular structure lightbox
CAS RN: 1008-92-0

2,3-DIHYDRO-1,4-BENZODIOXINE-2-CARBONITRILE

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  • Product code: starshine_CAS1008-92-0
  • Purity/Analytical Methods: >99.0%
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1008-92-0 / 2,3-dihydro-1,4-benzodioxine-3-carbonitrile

2,3-Dihydro-benzo[1,4]dioxine-2-carbonitrile | 2,3-dihydro-1,4-benzodioxin-2-carbonitrile | 2,3-Dihydro-benzo(1,4)dioxine-2-carbonitrile

Standard CAS: 1008-92-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1008-92-0
Multi CAS
No
Molecular Formula
C9H7NO2
Molecular Weight
161.160000
Exact Mass
161.047678
SMILES
C1C(OC2=CC=CC=C2O1)C#N
InChI
InChI=1S/C9H7NO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,6H2
InChIKey
DNLJHDDOVWQQEW-UHFFFAOYSA-N
Synonyms
2,3-Dihydro-benzo[1,4]dioxine-2-carbonitrile 2,3-dihydro-1,4-benzodioxin-2-carbonitrile 2,3-Dihydro-benzo(1,4)dioxine-2-carbonitrile RefChem:442374 600-140-8

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
H-bond acceptors
3
Molar refractivity
41.97
TPSA
42.25

LogP / Solubility

WLOGP
1.35
MLOGP
1.18
XLogP3
1.6
Consensus LogP
1.38
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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