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CAS 110969-44-3 ETHYL 4-(TERT-BUTOXYCARBONYLAMINO)BENZOATE molecular structure lightbox
CAS RN: 110969-44-3

ETHYL 4-(TERT-BUTOXYCARBONYLAMINO)BENZOATE

  • Product code: SSC-011859
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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: 1g
  • 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 110969-44-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

110969-44-3 / ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

ETHYL 4-(TERT-BUTOXYCARBONYLAMINO)BENZOATE | Ethyl 4-((tert-butoxycarbonyl)amino)benzoate | ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

Standard CAS: 110969-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110969-44-3
Multi CAS
No
Molecular Formula
C14H19NO4
Molecular Weight
265.300000
Exact Mass
265.131408
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C14H19NO4/c1-5-18-12(16)10-6-8-11(9-7-10)15-13(17)19-14(2,3)4/h6-9H,5H2,1-4H3,(H,15,17)
InChIKey
NTEPQGVLMATGGX-UHFFFAOYSA-N
Synonyms
ETHYL 4-(TERT-BUTOXYCARBONYLAMINO)BENZOATE Ethyl 4-((tert-butoxycarbonyl)amino)benzoate ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate MFCD08703143 ETHYL 4-[(TERT-BUTOXYCARBONYL)AMINO]BENZOATE

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.26
TPSA
64.63

LogP / Solubility

WLOGP
3.21
MLOGP
2.83
XLogP3
2.7
Consensus LogP
2.91
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
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)
-2.06

Drug-likeness / Medicinal Chemistry

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

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