CAS RN: 221687-08-7
(4-CHLORO-3-METHYL-PHENYL)-HYDRAZINE HYDROCHLORIDE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS221687-08-7
- Purity/Analytical Methods: >99.0%
221687-08-7 / (4-chloro-3-methylphenyl)hydrazine;hydrochloride
Basic Information
CAS
221687-08-7
Multi CAS
No
Molecular Formula
C7H10Cl2N2
Molecular Weight
193.070000
Exact Mass
192.022104
SMILES
CC1=C(C=CC(=C1)NN)Cl.Cl
InChI
InChI=1S/C7H9ClN2.ClH/c1-5-4-6(10-9)2-3-7(5)8;/h2-4,10H,9H2,1H3;1H
InChIKey
QBMRABNTKNEXER-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
51.25
TPSA
38.05
LogP / Solubility
WLOGP
2.36
MLOGP
2.07
XLogP3
2.36
Consensus LogP
2.26
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately 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)
-2.23
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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