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CAS 4460-46-2 3-chloro-3-phenyldiazirine molecular structure lightbox
CAS RN: 4460-46-2

3-chloro-3-phenyldiazirine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260611 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS4460-46-2
  • Purity/Analytical Methods: >99.0%
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4460-46-2 / 3-chloro-3-phenyldiazirine

Standard CAS: 4460-46-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4460-46-2
Multi CAS
Yes
Molecular Formula
C7H5CLN2
Molecular Weight
152.580000
Exact Mass
152.014126
InChI
InChI=1S/C8H6ClN/c9-8(6-10-8)7-4-2-1-3-5-7/h1-6H
InChIKey
FJEDIFSMLMJNEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
38.83
TPSA
24.72

LogP / Solubility

WLOGP
2.5
MLOGP
2.2
XLogP3
2.5
Consensus LogP
2.4
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.85
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)
-1.87

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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