CAS RN: 3897-89-0
3,4-Dihydroxybenzyl Alcohol
Product Availability
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3 package records3 with current stock1 grade group
- Product code: ICTD2620
- Purity/Analytical Methods: >96.0%(GC)
3897-89-0 / 5-(hydroxymethyl)benzene-1,3-diol
Basic Information
CAS
3897-89-0
Multi CAS
Yes
Molecular Formula
C7H8O3
Molecular Weight
140.140000
Exact Mass
140.047344
InChI
InChI=1S/C7H8O3/c8-4-5-1-6(9)3-7(10)2-5/h1-3,8-10H,4H2
InChIKey
NGYYFWGABVVEPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
35.69
TPSA
60.69
LogP / Solubility
WLOGP
0.59
MLOGP
0.51
XLogP3
0.3
Consensus LogP
0.47
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.14
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
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)
-3.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
