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CAS 252019-65-1 N,N-DIBOC-2-CHLORO-4-NITROANILINE molecular structure lightbox
CAS RN: 252019-65-1

N,N-DIBOC-2-CHLORO-4-NITROANILINE

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Batchno.20250917 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS252019-65-1
  • Purity/Analytical Methods: >99.0%
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252019-65-1 / tert-butyl N-(2-chloro-4-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

Standard CAS: 252019-65-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252019-65-1
Multi CAS
No
Molecular Formula
C16H21ClN2O6
Molecular Weight
372.800000
Exact Mass
372.108814
SMILES
CC(C)(C)OC(=O)N(C1=C(C=C(C=C1)[N+](=O)[O-])Cl)C(=O)OC(C)(C)C
InChI
InChI=1S/C16H21ClN2O6/c1-15(2,3)24-13(20)18(14(21)25-16(4,5)6)12-8-7-10(19(22)23)9-11(12)17/h7-9H,1-6H3
InChIKey
IDGPZGXYFQWSTJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
93.05
TPSA
98.98

LogP / Solubility

WLOGP
4.92
MLOGP
4.35
XLogP3
4.3
Consensus LogP
4.52
Log S (ESOL)
-5.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.41
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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