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CAS 1111628-40-0 (4-ETHYLAMINO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER molecular structure lightbox
CAS RN: 1111628-40-0

(4-ETHYLAMINO-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER

  • Product code: SSC-012018
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1111628-40-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1111628-40-0 / tert-butyl N-[4-(ethylamino)phenyl]carbamate

tert-Butyl (4-(ethylamino)phenyl)carbamate | tert-butyl N-[4-(ethylamino)phenyl]carbamate | (4-Ethylamino-phenyl)-carbamic acid tert-butyl ester

Standard CAS: 1111628-40-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1111628-40-0
Multi CAS
No
Molecular Formula
C13H20N2O2
Molecular Weight
236.310000
Exact Mass
236.152478
SMILES
CCNC1=CC=C(C=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H20N2O2/c1-5-14-10-6-8-11(9-7-10)15-12(16)17-13(2,3)4/h6-9,14H,5H2,1-4H3,(H,15,16)
InChIKey
MDDYXXLDJHQUMK-UHFFFAOYSA-N
Synonyms
tert-Butyl (4-(ethylamino)phenyl)carbamate tert-butyl N-[4-(ethylamino)phenyl]carbamate (4-Ethylamino-phenyl)-carbamic acid tert-butyl ester MFCD11858355 SCHEMBL5106835

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
70.46
TPSA
50.36

LogP / Solubility

WLOGP
3.47
MLOGP
3.05
XLogP3
2.8
Consensus LogP
3.11
Log S (ESOL)
-3.55
Class (ESOL)
Poorly soluble
Log S (Ali)
-4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

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

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