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CAS 946604-99-5 5-BroMo-3-tert-butoxycarbonylaMino-thiophene-2-carboxylicacidMethylester molecular structure lightbox
CAS RN: 946604-99-5

5-BroMo-3-tert-butoxycarbonylaMino-thiophene-2-carboxylicacidMethylester

  • Product code: SSC-209803
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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 946604-99-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

946604-99-5 / methyl 5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate

Standard CAS: 946604-99-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
946604-99-5
Multi CAS
No
Molecular Formula
BC11H14O4RnS
Molecular Weight
336.200000
Exact Mass
334.982690
InChI
InChI=1S/C11H14BrNO4S/c1-11(2,3)17-10(15)13-6-5-7(12)18-8(6)9(14)16-4/h5H,1-4H3,(H,13,15)
InChIKey
OQCNMXAYFCAWPE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
73.22
TPSA
64.63

LogP / Solubility

WLOGP
3.64
MLOGP
3.22
XLogP3
3.9
Consensus LogP
3.59
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

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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