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CAS 211180-00-6 (R)-2-acetaMido-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid molecular structure lightbox
CAS RN: 211180-00-6

(R)-2-acetaMido-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

  • Product code: SSC-100766
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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 211180-00-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

211180-00-6 / (2R)-2-acetamido-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid

Standard CAS: 211180-00-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211180-00-6
Multi CAS
No
Molecular Formula
C12H13N3O3
Molecular Weight
247.250000
Exact Mass
247.095691
SMILES
CC(=O)N[C@H](CC1=CNC2=C1C=CC=N2)C(=O)O
InChI
InChI=1S/C12H13N3O3/c1-7(16)15-10(12(17)18)5-8-6-14-11-9(8)3-2-4-13-11/h2-4,6,10H,5H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m1/s1
InChIKey
VUFBELWPQXOLKI-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.25
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
65.04
TPSA
95.08

LogP / Solubility

WLOGP
0.69
MLOGP
0.62
XLogP3
0.5
Consensus LogP
0.6
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
Class (SILICOS-IT)
Moderately 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)
-3.74

Drug-likeness / Medicinal Chemistry

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

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