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CAS 103204-32-6 2-(3-Nitrophenyl)propanoic acid molecular structure lightbox
CAS RN: 103204-32-6

2-(3-Nitrophenyl)propanoic acid

  • Product code: SSC-004633
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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 103204-32-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

103204-32-6 / 2-methyl-2-(3-nitrophenyl)propanoic acid

2-methyl-2-(3-nitrophenyl)propanoic acid | MFCD11036964 | starbld0002051

Standard CAS: 103204-32-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
103204-32-6
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
CC(C)(C1=CC(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C10H11NO4/c1-10(2,9(12)13)7-4-3-5-8(6-7)11(14)15/h3-6H,1-2H3,(H,12,13)
InChIKey
NICZEYWEIXUUKS-UHFFFAOYSA-N
Synonyms
2-methyl-2-(3-nitrophenyl)propanoic acid MFCD11036964 starbld0002051 SCHEMBL1645746 SCHEMBL6622555

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.76
TPSA
80.44

LogP / Solubility

WLOGP
1.96
MLOGP
1.72
XLogP3
2.1
Consensus LogP
1.93
Log S (ESOL)
-2.47
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
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)
-2.61

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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