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CAS 368869-87-8 3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL ISOCYANATE molecular structure lightbox
CAS RN: 368869-87-8

3,4-DIHYDRO-2H-1,5-BENZODIOXEPIN-7-YL ISOCYANATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250305 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS368869-87-8
  • Purity/Analytical Methods: >99.0%
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368869-87-8 / 7-isocyanato-3,4-dihydro-2H-1,5-benzodioxepine

Standard CAS: 368869-87-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
368869-87-8
Multi CAS
No
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
InChI
InChI=1S/C10H9NO3/c12-7-11-8-2-3-9-10(6-8)14-5-1-4-13-9/h2-3,6H,1,4-5H2
InChIKey
DUCMKSIKRPVTAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
49.83
TPSA
47.89

LogP / Solubility

WLOGP
1.82
MLOGP
1.6
XLogP3
2.6
Consensus LogP
2.01
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
Class (SILICOS-IT)
Moderately 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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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