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CAS 201282-04-4 tert-butyl (6-(2-chloroacetamido)hexyl)carbamate molecular structure lightbox
CAS RN: 201282-04-4

tert-butyl (6-(2-chloroacetamido)hexyl)carbamate

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Batchno.20260221 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS201282-04-4
  • Purity/Analytical Methods: >99.0%
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201282-04-4 / tert-butyl N-[6-[(2-chloroacetyl)amino]hexyl]carbamate

Standard CAS: 201282-04-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
201282-04-4
Multi CAS
No
Molecular Formula
C13H25ClN2O3
Molecular Weight
292.800000
Exact Mass
292.155370
SMILES
CC(C)(C)OC(=O)NCCCCCCNC(=O)CCl
InChI
InChI=1S/C13H25ClN2O3/c1-13(2,3)19-12(18)16-9-7-5-4-6-8-15-11(17)10-14/h4-10H2,1-3H3,(H,15,17)(H,16,18)
InChIKey
DHQOZFQGPYEETI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.85
Rotatable bonds
8
H-bond acceptors
3
H-bond donors
2
Molar refractivity
76.43
TPSA
67.43

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
2.3
Consensus LogP
2.29
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.71
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.54
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)
-2.78

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501

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