CAS RN: 156941-61-6
(2-Bbromo-4-methylphenyl)hydrazine hydrochloride
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS156941-61-6
- Purity/Analytical Methods: >99.0%
156941-61-6 / (2-bromo-4-methylphenyl)hydrazine;hydrochloride
Basic Information
CAS
156941-61-6
Multi CAS
No
Molecular Formula
C7H10BrClN2
Molecular Weight
237.520000
Exact Mass
235.971590
SMILES
CC1=CC(=C(C=C1)NN)Br.Cl
InChI
InChI=1S/C7H9BrN2.ClH/c1-5-2-3-7(10-9)6(8)4-5;/h2-4,10H,9H2,1H3;1H
InChIKey
DZFPIGYCQCPEQN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
53.94
TPSA
38.05
LogP / Solubility
WLOGP
2.46
MLOGP
2.17
XLogP3
2.46
Consensus LogP
2.36
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.37
Class (SILICOS-IT)
Poorly 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)
-2.42
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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