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CAS 444806-04-6 (S)-3-AMINO-3-(PYRIDIN-4-YL)PROPANOIC ACID molecular structure lightbox
CAS RN: 444806-04-6

(S)-3-AMINO-3-(PYRIDIN-4-YL)PROPANOIC ACID

  • Product code: starshine_CAS444806-04-6
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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 444806-04-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g 95%+ 0 Out of Stock Beijing Inquiry

444806-04-6 / 3-amino-3-pyridin-4-ylpropanoic acid

Standard CAS: 444806-04-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
444806-04-6
Multi CAS
Yes
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
InChI
InChI=1S/C8H10N2O2/c9-7(5-8(11)12)6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
InChIKey
HELGKMIKUOPFTO-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
43.42
TPSA
76.21

LogP / Solubility

WLOGP
0.56
MLOGP
0.49
XLogP3
-3
Consensus LogP
-0.65
Log S (ESOL)
-1.39
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.56
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)
-3.34

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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