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CAS 5976-47-6 2-Chloroallyl alcohol molecular structure lightbox
CAS RN: 5976-47-6

2-Chloroallyl alcohol

Product Availability

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2 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260630 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250126 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shandong, Shanghai Inquiry
  • Product code: LINC920642
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5976-47-6 / 2-chloroprop-2-en-1-ol

Standard CAS: 5976-47-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
5976-47-6
Multi CAS
Yes
Molecular Formula
C3H5CLO
Molecular Weight
92.520000
Exact Mass
92.002893
InChI
InChI=1S/C3H5ClO/c1-3(4)2-5/h5H,1-2H2
InChIKey
OSCXYTRISGREIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
22.08
TPSA
20.23

LogP / Solubility

WLOGP
0.73
MLOGP
0.63
XLogP3
0.6
Consensus LogP
0.65
Log S (ESOL)
-0.81
Class (ESOL)
Very soluble
Log S (Ali)
-0.85
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.99
Class (SILICOS-IT)
Very 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)
-2.77

Drug-likeness / Medicinal Chemistry

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

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