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CAS 119686-34-9 6-BROMO-8-METHOXY-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 119686-34-9

6-BROMO-8-METHOXY-2-OXO-2H-CHROMENE-3-CARBOXYLIC ACID

  • Product code: SSC-020359
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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 119686-34-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

119686-34-9 / 6-bromo-8-methoxy-2-oxochromene-3-carboxylic acid

DTXSID20369500 | 6-Bromo-8-methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid | RefChem:307622

Standard CAS: 119686-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119686-34-9
Multi CAS
No
Molecular Formula
C11H7BrO5
Molecular Weight
299.070000
Exact Mass
297.947690
SMILES
COC1=C2C(=CC(=C1)Br)C=C(C(=O)O2)C(=O)O
InChI
InChI=1S/C11H7BrO5/c1-16-8-4-6(12)2-5-3-7(10(13)14)11(15)17-9(5)8/h2-4H,1H3,(H,13,14)
InChIKey
QRPXOSMJCGZWDQ-UHFFFAOYSA-N
Synonyms
DTXSID20369500 6-Bromo-8-methoxy-2-oxo-2H-1-benzopyran-3-carboxylic acid RefChem:307622 DTXCID80320536 6-bromo-8-methoxy-2-oxo-2H-chromene-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.7
TPSA
76.74

LogP / Solubility

WLOGP
2.26
MLOGP
2
XLogP3
2.9
Consensus LogP
2.39
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
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)
-2.94

Drug-likeness / Medicinal Chemistry

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

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