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CAS 67472-21-3 4-(3-CHLOROPHENYL)-1-BUTEN-4-OL molecular structure lightbox
CAS RN: 67472-21-3

4-(3-CHLOROPHENYL)-1-BUTEN-4-OL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251001 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS67472-21-3
  • Purity/Analytical Methods: >99.0%
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67472-21-3 / 1-(3-chlorophenyl)but-3-en-1-ol

Standard CAS: 67472-21-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
67472-21-3
Multi CAS
No
Molecular Formula
C10H11CLO
Molecular Weight
182.640000
Exact Mass
182.049843
InChI
InChI=1S/C10H11ClO/c1-2-4-10(12)8-5-3-6-9(11)7-8/h2-3,5-7,10,12H,1,4H2
InChIKey
BQKABKPZDICDKL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
51.23
TPSA
20.23

LogP / Solubility

WLOGP
2.95
MLOGP
2.59
XLogP3
2.8
Consensus LogP
2.78
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
Class (SILICOS-IT)
Poorly 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)
-1.74

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
2

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