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CAS 19781-81-8 4-Heptyn-2-ol molecular structure lightbox
CAS RN: 19781-81-8

4-Heptyn-2-ol

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250211 1ml / 5ml Out of stock 8-10 business days Inquiry
  • Product code: ICTH0458
  • Purity/Analytical Methods: >99.0%(GC)
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19781-81-8 / hept-4-yn-2-ol

Standard CAS: 19781-81-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
19781-81-8
Multi CAS
No
Molecular Formula
C7H12O
Molecular Weight
112.170000
Exact Mass
112.088815
SMILES
CCC#CCC(C)O
InChI
InChI=1S/C7H12O/c1-3-4-5-6-7(2)8/h7-8H,3,6H2,1-2H3
InChIKey
CXVIEBMEWKSONY-UHFFFAOYSA-N

Physical Properties

Physical Description
Colorless or pale yellow liquid
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.36
TPSA
20.23

LogP / Solubility

WLOGP
1.17
MLOGP
1.02
XLogP3
1.5
Consensus LogP
1.23
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
Class (SILICOS-IT)
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)
-2.57

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
2

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