CAS RN: 68906-21-8
4-METHYL-5-NITROCATECHOL
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS68906-21-8
- Purity/Analytical Methods: >99.0%
68906-21-8 / 4-methyl-5-nitrobenzene-1,2-diol
Basic Information
CAS
68906-21-8
Multi CAS
Yes
Molecular Formula
C7H7NO4
Molecular Weight
169.130000
Exact Mass
169.037508
InChI
InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChIKey
WLLRAKCRHPMKNA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41.16
TPSA
83.6
LogP / Solubility
WLOGP
1.31
MLOGP
1.15
XLogP3
1.4
Consensus LogP
1.29
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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