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CAS 29805-14-9 1-(3,4-Dichlorophenyl)-2-propyn-1-ol molecular structure lightbox
CAS RN: 29805-14-9

1-(3,4-Dichlorophenyl)-2-propyn-1-ol

  • Product code: SSC-132989
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 29805-14-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

29805-14-9 / 1-(3,4-dichlorophenyl)prop-2-yn-1-ol

Standard CAS: 29805-14-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
29805-14-9
Multi CAS
No
Molecular Formula
C9H6CL2O
Molecular Weight
201.050000
Exact Mass
199.979570
InChI
InChI=1S/C9H6Cl2O/c1-2-9(12)6-3-4-7(10)8(11)5-6/h1,3-5,9,12H
InChIKey
UCHRPTFVDWKFDF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
50.25
TPSA
20.23

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
3.2
Consensus LogP
2.73
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
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)
-2.06

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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