[email protected]
CAS 1182426-40-9 3-(2-BROMO-4-NITROPHENYL)PROPANOIC ACID molecular structure lightbox
CAS RN: 1182426-40-9

3-(2-BROMO-4-NITROPHENYL)PROPANOIC ACID

  • Product code: SSC-018050
GET A QUOTE
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
Request Bulk Quote

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 1182426-40-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1182426-40-9 / 3-(2-bromo-4-nitrophenyl)propanoic acid

3-(2-bromo-4-nitrophenyl)propanoic acid | MFCD12152254 | SCHEMBL17353527

Standard CAS: 1182426-40-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1182426-40-9
Multi CAS
No
Molecular Formula
C9H8BrNO4
Molecular Weight
274.070000
Exact Mass
272.963670
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])Br)CCC(=O)O
InChI
InChI=1S/C9H8BrNO4/c10-8-5-7(11(14)15)3-1-6(8)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey
IBGQUVPGDASTRT-UHFFFAOYSA-N
Synonyms
3-(2-bromo-4-nitrophenyl)propanoic acid MFCD12152254 SCHEMBL17353527 SCHEMBL18982479 DTXSID50718769

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.75
TPSA
80.44

LogP / Solubility

WLOGP
2.37
MLOGP
2.1
XLogP3
2.2
Consensus LogP
2.22
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.89
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.71

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

Customers Also Viewed

Get In Touch

Contact Us