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CAS 135941-95-6 tert-butyl 2-(2-chlorobenzyl)hydrazinecarboxylate molecular structure lightbox
CAS RN: 135941-95-6

tert-butyl 2-(2-chlorobenzyl)hydrazinecarboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250711 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135941-95-6
  • Purity/Analytical Methods: >99.0%
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135941-95-6 / tert-butyl N-[(2-chlorophenyl)methylamino]carbamate

Standard CAS: 135941-95-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135941-95-6
Multi CAS
No
Molecular Formula
C12H17ClN2O2
Molecular Weight
256.730000
Exact Mass
256.097856
SMILES
CC(C)(C)OC(=O)NNCC1=CC=CC=C1Cl
InChI
InChI=1S/C12H17ClN2O2/c1-12(2,3)17-11(16)15-14-8-9-6-4-5-7-10(9)13/h4-7,14H,8H2,1-3H3,(H,15,16)
InChIKey
BKYBXDNACVNSRE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
67.66
TPSA
50.36

LogP / Solubility

WLOGP
2.87
MLOGP
2.53
XLogP3
2.8
Consensus LogP
2.73
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.07
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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