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CAS 85655-98-7 3-HEXYN-1,6-DIOL molecular structure lightbox
CAS RN: 85655-98-7

3-HEXYN-1,6-DIOL

  • Product code: SSC-194148
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 85655-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

85655-98-7 / hex-3-yne-1,6-diol

Standard CAS: 85655-98-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
85655-98-7
Multi CAS
Yes
Molecular Formula
C6H10O2
Molecular Weight
114.140000
Exact Mass
114.068080
InChI
InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h7-8H,3-6H2
InChIKey
ITLHEQKODIKDEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.67
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
31.18
TPSA
40.46

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.23
XLogP3
-0.2
Consensus LogP
-0.23
Log S (ESOL)
-0.26
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very 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)
-3.59

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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