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CAS 1022091-89-9 Methyl 2-(3-bromoquinolin-6-yl)acetate molecular structure lightbox
CAS RN: 1022091-89-9

Methyl 2-(3-bromoquinolin-6-yl)acetate

  • Product code: SSC-003488
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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: ＞97%
  • 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 1022091-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1022091-89-9 / methyl 2-(3-bromoquinolin-6-yl)acetate

methyl 2-(3-bromoquinolin-6-yl)acetate | MFCD26398873 | 6-Quinolineacetic acid, 3-bromo-, methyl ester

Standard CAS: 1022091-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1022091-89-9
Multi CAS
No
Molecular Formula
C12H10BrNO2
Molecular Weight
280.120000
Exact Mass
278.989490
SMILES
COC(=O)CC1=CC2=CC(=CN=C2C=C1)Br
InChI
InChI=1S/C12H10BrNO2/c1-16-12(15)5-8-2-3-11-9(4-8)6-10(13)7-14-11/h2-4,6-7H,5H2,1H3
InChIKey
YOLWDFNEQGOTLV-UHFFFAOYSA-N
Synonyms
methyl 2-(3-bromoquinolin-6-yl)acetate MFCD26398873 6-Quinolineacetic acid, 3-bromo-, methyl ester (3-bromo-quinolin-6-yl)-acetic acid methyl ester SCHEMBL3153818

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
65.16
TPSA
39.19

LogP / Solubility

WLOGP
2.71
MLOGP
2.4
XLogP3
2.7
Consensus LogP
2.6
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.82
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

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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