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CAS 1185180-57-7 Ethyl 2-Methyl-3-(2-nitrophenyl)propanoate molecular structure lightbox
CAS RN: 1185180-57-7

Ethyl 2-Methyl-3-(2-nitrophenyl)propanoate

  • Product code: SSC-018334
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 5g, 0.1g, 0.25g
  • Available purity: >95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1185180-57-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 5 In Stock Hong Kong Inquiry
5g >95% 5 In Stock Beijing Inquiry
0.1g >95% 0 Out of Stock Beijing Inquiry
0.25g >95% 0 Out of Stock Beijing Inquiry

1185180-57-7 / ethyl 2-methyl-3-(2-nitrophenyl)propanoate

Ethyl 2-Methyl-3-(2-nitrophenyl)propanoate | MFCD27986820 | Ethyl2-Methyl-3-(2-nitrophenyl)propanoate

Standard CAS: 1185180-57-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1185180-57-7
Multi CAS
No
Molecular Formula
C12H15NO4
Molecular Weight
237.250000
Exact Mass
237.100108
SMILES
CCOC(=O)C(C)CC1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-3-17-12(14)9(2)8-10-6-4-5-7-11(10)13(15)16/h4-7,9H,3,8H2,1-2H3
InChIKey
MMMUPDYQDIVXAM-UHFFFAOYSA-N
Synonyms
Ethyl 2-Methyl-3-(2-nitrophenyl)propanoate MFCD27986820 Ethyl2-Methyl-3-(2-nitrophenyl)propanoate AC2297 AKOS025243869

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
62.6
TPSA
69.44

LogP / Solubility

WLOGP
2.34
MLOGP
2.06
XLogP3
2.8
Consensus LogP
2.4
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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)
-2.51

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
2

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