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CAS 1260664-49-0 Ethyl 5-bromo-2-((tert-butoxycarbonyl)amino)thiophene-3-carboxylate molecular structure lightbox
CAS RN: 1260664-49-0

Ethyl 5-bromo-2-((tert-butoxycarbonyl)amino)thiophene-3-carboxylate

  • Product code: SSC-031800
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1260664-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 1 In Stock Hong Kong Inquiry
0.25g >95% 1 In Stock Beijing Inquiry
1g >95% 1 In Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

1260664-49-0 / ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-3-carboxylate

Standard CAS: 1260664-49-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260664-49-0
Multi CAS
No
Molecular Formula
C12H16BrNO4S
Molecular Weight
350.230000
Exact Mass
348.998340
SMILES
CCOC(=O)C1=C(SC(=C1)Br)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H16BrNO4S/c1-5-17-10(15)7-6-8(13)19-9(7)14-11(16)18-12(2,3)4/h6H,5H2,1-4H3,(H,14,16)
InChIKey
YDJQTTORMFUEEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.83
TPSA
64.63

LogP / Solubility

WLOGP
4.03
MLOGP
3.57
XLogP3
4.3
Consensus LogP
3.97
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.34
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.99

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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