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CAS 14496-24-3 furan-3,4-diyldimethanol molecular structure lightbox
CAS RN: 14496-24-3

furan-3,4-diyldimethanol

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  • Product code: starshine_CAS14496-24-3
  • Purity/Analytical Methods: >99.0%
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14496-24-3 / [4-(hydroxymethyl)furan-3-yl]methanol

Standard CAS: 14496-24-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
14496-24-3
Multi CAS
No
Molecular Formula
C6H8O3
Molecular Weight
128.130000
Exact Mass
128.047344
SMILES
C1=C(C(=CO1)CO)CO
InChI
InChI=1S/C6H8O3/c7-1-5-3-9-4-6(5)2-8/h3-4,7-8H,1-2H2
InChIKey
RNKXUVJWMOMTHV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
30.55
TPSA
53.6

LogP / Solubility

WLOGP
0.26
MLOGP
0.22
XLogP3
-0.8
Consensus LogP
-0.11
Log S (ESOL)
-1.08
Class (ESOL)
Soluble
Log S (Ali)
-0.8
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.95
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)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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