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CAS 113842-31-2 1-(4-bromophenyl)but-3-en-1-ol molecular structure lightbox
CAS RN: 113842-31-2

1-(4-bromophenyl)but-3-en-1-ol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250505 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS113842-31-2
  • Purity/Analytical Methods: >99.0%
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113842-31-2 / 1-(4-bromophenyl)but-3-en-1-ol

1-(4-bromophenyl)but-3-en-1-ol | 4-(4-Bromophenyl)-1-buten-4-ol | MFCD06201137

Standard CAS: 113842-31-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
113842-31-2
Multi CAS
No
Molecular Formula
C10H11BrO
Molecular Weight
227.100000
Exact Mass
225.999330
SMILES
C=CCC(C1=CC=C(C=C1)Br)O
InChI
InChI=1S/C10H11BrO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2
InChIKey
CIQQVDRCWZVRLM-UHFFFAOYSA-N
Synonyms
1-(4-bromophenyl)but-3-en-1-ol 4-(4-Bromophenyl)-1-buten-4-ol MFCD06201137 1-(4-bromophenyl)-3-buten-1-ol SCHEMBL5153023

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
53.92
TPSA
20.23

LogP / Solubility

WLOGP
3.06
MLOGP
2.69
XLogP3
2.9
Consensus LogP
2.88
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.93

Drug-likeness / Medicinal Chemistry

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

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