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CAS 1187927-67-8 tert-butyl 7-broMo-4-oxo-2,3-dihydroquinoline-1-carboxylate molecular structure lightbox
CAS RN: 1187927-67-8

tert-butyl 7-broMo-4-oxo-2,3-dihydroquinoline-1-carboxylate

  • Product code: SSC-018788
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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 1187927-67-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1187927-67-8 / tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate

tert-butyl 7-bromo-4-oxo-3,4-dihydroquinoline-1(2h)-carboxylate | 1-Boc-7-bromo-4-oxo-3,4-dihydro-2H-quinoline | tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate

Standard CAS: 1187927-67-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187927-67-8
Multi CAS
No
Molecular Formula
C14H16BrNO3
Molecular Weight
326.190000
Exact Mass
325.031360
SMILES
CC(C)(C)OC(=O)N1CCC(=O)C2=C1C=C(C=C2)Br
InChI
InChI=1S/C14H16BrNO3/c1-14(2,3)19-13(18)16-7-6-12(17)10-5-4-9(15)8-11(10)16/h4-5,8H,6-7H2,1-3H3
InChIKey
KWUVVIPLFNGFMD-UHFFFAOYSA-N
Synonyms
tert-butyl 7-bromo-4-oxo-3,4-dihydroquinoline-1(2h)-carboxylate 1-Boc-7-bromo-4-oxo-3,4-dihydro-2H-quinoline tert-butyl 7-bromo-4-oxo-2,3-dihydroquinoline-1-carboxylate MFCD11111219 SCHEMBL1815751

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
76.67
TPSA
46.61

LogP / Solubility

WLOGP
3.78
MLOGP
3.34
XLogP3
2.8
Consensus LogP
3.31
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.92
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
No
Log Kp (skin permeation)
-2.03

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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