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CAS 1060811-41-7 1-(6-BroMo-pyridin-3-yl)-cyclopropanecarboxylic acid molecular structure lightbox
CAS RN: 1060811-41-7

1-(6-BroMo-pyridin-3-yl)-cyclopropanecarboxylic acid

  • Product code: SSC-007831
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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: 0.25g, 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 1060811-41-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1060811-41-7 / 1-(6-bromo-3-pyridinyl)cyclopropane-1-carboxylic acid

1-(6-BROMOPYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID | 1-(6-BROMOPYRIDIN-3-YL)CYCLOPROPANE-1-CARBOXYLIC ACID | MFCD13188867

Standard CAS: 1060811-41-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1060811-41-7
Multi CAS
No
Molecular Formula
C9H8BrNO2
Molecular Weight
242.070000
Exact Mass
240.973840
SMILES
C1CC1(C2=CN=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C9H8BrNO2/c10-7-2-1-6(5-11-7)9(3-4-9)8(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
NJHZFDREDVYAJW-UHFFFAOYSA-N
Synonyms
1-(6-BROMOPYRIDIN-3-YL)CYCLOPROPANECARBOXYLIC ACID 1-(6-BROMOPYRIDIN-3-YL)CYCLOPROPANE-1-CARBOXYLIC ACID MFCD13188867 1-(6-Bromo-3-pyridyl)cyclopropanecarboxylic Acid 1-(6-BroMo-pyridin-3-yl)-cyclopropanecarboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
50.48
TPSA
50.19

LogP / Solubility

WLOGP
1.96
MLOGP
1.73
XLogP3
1.7
Consensus LogP
1.8
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.1
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.8

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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