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CAS 1022128-98-8 3-(5-Bromopyridine)propanoic Acid molecular structure lightbox
CAS RN: 1022128-98-8

3-(5-Bromopyridine)propanoic Acid

  • Product code: SSC-003502
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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: 0.1g, 0.25g, 1g, 5g
  • Available purity: ≥98%
  • 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 1022128-98-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥98% 0 Out of Stock Shanghai Inquiry
0.25g ≥98% 0 Out of Stock Beijing Inquiry
1g ≥98% 0 Out of Stock Hong Kong Inquiry
5g ≥98% 0 Out of Stock Shenzhen Inquiry

1022128-98-8 / 3-(5-bromo-3-pyridinyl)propanoic acid

3-(5-bromopyridin-3-yl)propanoic acid | 5-Bromo-3-pyridinepropanoic acid | DTXSID60669753

Standard CAS: 1022128-98-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1022128-98-8
Multi CAS
No
Molecular Formula
C8H8BrNO2
Molecular Weight
230.060000
Exact Mass
228.973840
SMILES
C1=C(C=NC=C1Br)CCC(=O)O
InChI
InChI=1S/C8H8BrNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h3-5H,1-2H2,(H,11,12)
InChIKey
MZIRJKCDGHPTMM-UHFFFAOYSA-N
Synonyms
3-(5-bromopyridin-3-yl)propanoic acid 5-Bromo-3-pyridinepropanoic acid DTXSID60669753 RefChem:493685 DTXCID20620502

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.89
TPSA
50.19

LogP / Solubility

WLOGP
1.86
MLOGP
1.64
XLogP3
1.3
Consensus LogP
1.6
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.06
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
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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