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CAS 116838-52-9 (2S)-2-(1H-PYRROL-1-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 116838-52-9

(2S)-2-(1H-PYRROL-1-YL)PROPANOIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS116838-52-9
  • Purity/Analytical Methods: >99.0%
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116838-52-9 / (2S)-2-pyrrol-1-ylpropanoic acid

(2S)-2-(1H-PYRROL-1-YL)PROPANOIC ACID | (S)-2-(1H-Pyrrol-1-yl)propanoic acid | (2S)-2-pyrrol-1-ylpropanoic acid

Standard CAS: 116838-52-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116838-52-9
Multi CAS
Yes
Molecular Formula
C7H9NO2
Molecular Weight
139.150000
Exact Mass
139.063329
SMILES
C[C@@H](C(=O)O)N1C=CC=C1
InChI
InChI=1S/C7H9NO2/c1-6(7(9)10)8-4-2-3-5-8/h2-6H,1H3,(H,9,10)/t6-/m0/s1
InChIKey
MTHRJNLVFAQKOG-LURJTMIESA-N
Synonyms
(2S)-2-(1H-PYRROL-1-YL)PROPANOIC ACID (S)-2-(1H-Pyrrol-1-yl)propanoic acid (2S)-2-pyrrol-1-ylpropanoic acid MFCD01318697 1H-Pyrrole-1-acetic acid, a-methyl-, (aS)-

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
36.78
TPSA
42.23

LogP / Solubility

WLOGP
1.13
MLOGP
0.99
XLogP3
0.8
Consensus LogP
0.97
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.52
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.75
Class (SILICOS-IT)
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)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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