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CAS 927-59-3 4-Iodobutanoyl chloride molecular structure lightbox
CAS RN: 927-59-3

4-Iodobutanoyl chloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260507 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
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927-59-3 / 4-iodobutanoyl chloride

4-iodobutanoyl chloride | 4-iodobutyryl chloride | SCHEMBL1502438

Standard CAS: 927-59-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
927-59-3
Multi CAS
No
Molecular Formula
C5H6LiO
Molecular Weight
232.450000
Exact Mass
231.915190
SMILES
C(CC(=O)Cl)CI
InChI
InChI=1S/C4H6ClIO/c5-4(7)2-1-3-6/h1-3H2
InChIKey
HTZUFPVRYVJJJZ-UHFFFAOYSA-N
Synonyms
4-iodobutanoyl chloride 4-iodobutyryl chloride SCHEMBL1502438 HTZUFPVRYVJJJZ-UHFFFAOYSA-N DTXSID801313553

Computed Properties

Structural Parameters

Heavy atom count
7
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
38.98
TPSA
17.07

LogP / Solubility

WLOGP
1.97
MLOGP
1.73
XLogP3
2.4
Consensus LogP
2.03
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.89
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.16
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)
-2.74

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
1.5

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