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CAS 51830-53-6 1-benzothien-7-ylmethanol molecular structure lightbox
CAS RN: 51830-53-6

1-benzothien-7-ylmethanol

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251215 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS51830-53-6
  • Purity/Analytical Methods: >99.0%
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51830-53-6 / 1-benzothiophen-7-ylmethanol

Standard CAS: 51830-53-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51830-53-6
Multi CAS
No
Molecular Formula
C9H8OS
Molecular Weight
164.230000
Exact Mass
164.029586
InChI
InChI=1S/C9H8OS/c10-6-8-3-1-2-7-4-5-11-9(7)8/h1-5,10H,6H2
InChIKey
AQJJFNFAYMLSNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.75
TPSA
20.23

LogP / Solubility

WLOGP
2.39
MLOGP
2.1
XLogP3
2.1
Consensus LogP
2.2
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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