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CAS 129053-84-5 3-[(1H-PYRROLE-2-CARBONYL)-AMINO]PROPIONIC ACID molecular structure lightbox
CAS RN: 129053-84-5

3-[(1H-PYRROLE-2-CARBONYL)-AMINO]PROPIONIC ACID

  • Product code: SSC-036244
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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 129053-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

129053-84-5 / 3-(1H-pyrrole-2-carbonylamino)propanoic acid

Standard CAS: 129053-84-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129053-84-5
Multi CAS
No
Molecular Formula
C8H10N2O3
Molecular Weight
182.180000
Exact Mass
182.069142
SMILES
C1=CNC(=C1)C(=O)NCCC(=O)O
InChI
InChI=1S/C8H10N2O3/c11-7(12)3-5-10-8(13)6-2-1-4-9-6/h1-2,4,9H,3,5H2,(H,10,13)(H,11,12)
InChIKey
WRPNGIQRAJOIRC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
3
Molar refractivity
45.38
TPSA
82.19

LogP / Solubility

WLOGP
0.22
MLOGP
0.19
XLogP3
-0.2
Consensus LogP
0.07
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-3.68

Drug-likeness / Medicinal Chemistry

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

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