CAS RN: 124478-81-5
1,3-Benzenediol,4,6-diaMino-2-Methyl-2HCl
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250706 | 250mg / 1g | Out of stock | 15 business days | Inquiry |
- Product code: LINB888881
124478-81-5 / 4,6-diamino-2-methylbenzene-1,3-diol;hydrochloride
Basic Information
CAS
124478-81-5
Multi CAS
No
Molecular Formula
C7H11ClN2O2
Molecular Weight
190.630000
Exact Mass
190.050905
SMILES
CC1=C(C(=CC(=C1O)N)N)O.Cl
InChI
InChI=1S/C7H10N2O2.ClH/c1-3-6(10)4(8)2-5(9)7(3)11;/h2,10-11H,8-9H2,1H3;1H
InChIKey
ILFNGCVMNKUZGC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
4
H-bond donors
4
Molar refractivity
50.58
TPSA
92.5
LogP / Solubility
WLOGP
0.99
MLOGP
0.87
XLogP3
0.99
Consensus LogP
0.95
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
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)
-3.18
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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