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CAS 119647-72-2 4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]butanoic acid molecular structure lightbox
CAS RN: 119647-72-2

4-[5-(ethoxycarbonyl)-1H-pyrrol-3-yl]butanoic acid

  • Product code: SSC-020325
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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: 0.1g, 0.25g, 5g, 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 119647-72-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shanghai Inquiry
0.25g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
1g ≥95% 1 In Stock Hong Kong Inquiry

119647-72-2 / 4-(5-ethoxycarbonyl-1H-pyrrol-3-yl)butanoic acid

4-(5-(Ethoxycarbonyl)-1H-pyrrol-3-yl)butanoic acid | MFCD25956394 | 4-[5-(Ethoxycarbonyl)-3-pyrrolyl]butanoic Acid

Standard CAS: 119647-72-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
119647-72-2
Multi CAS
No
Molecular Formula
C11H15NO4
Molecular Weight
225.240000
Exact Mass
225.100108
SMILES
CCOC(=O)C1=CC(=CN1)CCCC(=O)O
InChI
InChI=1S/C11H15NO4/c1-2-16-11(15)9-6-8(7-12-9)4-3-5-10(13)14/h6-7,12H,2-5H2,1H3,(H,13,14)
InChIKey
ZLUXTLMRWGOZNG-UHFFFAOYSA-N
Synonyms
4-(5-(Ethoxycarbonyl)-1H-pyrrol-3-yl)butanoic acid MFCD25956394 4-[5-(Ethoxycarbonyl)-3-pyrrolyl]butanoic Acid 4-[5-(Ethoxycarbonyl)-3-pyrrolyl]butanoicAcid 4-(5-ethoxycarbonyl-1H-pyrrol-3-yl)butanoic acid

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.32
TPSA
79.39

LogP / Solubility

WLOGP
1.6
MLOGP
1.41
XLogP3
1.4
Consensus LogP
1.47
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
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)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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