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CAS 170859-80-0 3-(3-BROMOPHENYL)PROP-2-YN-1-OL molecular structure lightbox
CAS RN: 170859-80-0

3-(3-BROMOPHENYL)PROP-2-YN-1-OL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251124 100mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS170859-80-0
  • Purity/Analytical Methods: >99.0%
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170859-80-0 / 3-(3-bromophenyl)prop-2-yn-1-ol

Standard CAS: 170859-80-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170859-80-0
Multi CAS
No
Molecular Formula
C9H7BrO
Molecular Weight
211.050000
Exact Mass
209.968030
SMILES
C1=CC(=CC(=C1)Br)C#CCO
InChI
InChI=1S/C9H7BrO/c10-9-5-1-3-8(7-9)4-2-6-11/h1,3,5,7,11H,6H2
InChIKey
UNSAJINGUOTTRA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.11
TPSA
20.23

LogP / Solubility

WLOGP
1.79
MLOGP
1.58
XLogP3
2.1
Consensus LogP
1.82
Log S (ESOL)
-2.68
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.52
Class (SILICOS-IT)
Moderately 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)
-2.73

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
1.5

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