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CAS 1114452-55-9 1-(3-iodophenyl)propan-1-ol molecular structure lightbox
CAS RN: 1114452-55-9

1-(3-iodophenyl)propan-1-ol

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250314 250mg / 1g / 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1114452-55-9
  • Purity/Analytical Methods: >99.0%
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1114452-55-9 / 1-(3-iodophenyl)propan-1-ol

1-(3-iodophenyl)propan-1-ol | MFCD22987494 | a-Ethyl-3-iodobenzenemethanol

Standard CAS: 1114452-55-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1114452-55-9
Multi CAS
No
Molecular Formula
C9H11IO
Molecular Weight
262.090000
Exact Mass
261.985460
SMILES
CCC(C1=CC(=CC=C1)I)O
InChI
InChI=1S/C9H11IO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3
InChIKey
YYPNUMOLTHITOH-UHFFFAOYSA-N
Synonyms
1-(3-iodophenyl)propan-1-ol MFCD22987494 a-Ethyl-3-iodobenzenemethanol SCHEMBL18380187 AKOS026733926

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.41
TPSA
20.23

LogP / Solubility

WLOGP
2.73
MLOGP
2.41
XLogP3
2.6
Consensus LogP
2.58
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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