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CAS 690-94-8 DIMETHYL(VINYL)ETHYNYLCARBINOL molecular structure lightbox
CAS RN: 690-94-8

DIMETHYL(VINYL)ETHYNYLCARBINOL

  • Product code: SSC-178634
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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: 1g
  • 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 690-94-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

690-94-8 / 2-methylhex-5-en-3-yn-2-ol

Standard CAS: 690-94-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
690-94-8
Multi CAS
No
Molecular Formula
C7H10O
Molecular Weight
110.150000
Exact Mass
110.073165
InChI
InChI=1S/C7H10O/c1-4-5-6-7(2,3)8/h4,8H,1H2,2-3H3
InChIKey
OYWGYGPXPDGOGH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.43
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
34.27
TPSA
20.23

LogP / Solubility

WLOGP
0.95
MLOGP
0.82
XLogP3
1.2
Consensus LogP
0.99
Log S (ESOL)
-1.12
Class (ESOL)
Soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.16
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)
-2.72

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
1.5

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