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CAS 103702-29-0 6-(bromomethyl)quinolin-2(1H)-one molecular structure lightbox
CAS RN: 103702-29-0

6-(bromomethyl)quinolin-2(1H)-one

  • Product code: SSC-005295
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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 103702-29-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

103702-29-0 / 6-(bromomethyl)-1H-quinolin-2-one

6-(BROMOMETHYL)QUINOLIN-2(1H)-ONE | 6-(bromomethyl)-1H-quinolin-2-one | SCHEMBL15230239

Standard CAS: 103702-29-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103702-29-0
Multi CAS
No
Molecular Formula
C10H8BrNO
Molecular Weight
238.080000
Exact Mass
236.978930
SMILES
C1=CC2=C(C=CC(=O)N2)C=C1CBr
InChI
InChI=1S/C10H8BrNO/c11-6-7-1-3-9-8(5-7)2-4-10(13)12-9/h1-5H,6H2,(H,12,13)
InChIKey
IHMILPDNXIBKGW-UHFFFAOYSA-N
Synonyms
6-(BROMOMETHYL)QUINOLIN-2(1H)-ONE 6-(bromomethyl)-1H-quinolin-2-one SCHEMBL15230239 DTXSID20537464 MFCD28662599

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.2
TPSA
32.86

LogP / Solubility

WLOGP
2.42
MLOGP
2.14
XLogP3
1.8
Consensus LogP
2.12
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.34
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)
-2.45

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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