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CAS 135213-89-7 3-Quinolinepropanoicacid,-alpha–amino-,(-alpha-R)-(9CI) molecular structure lightbox
CAS RN: 135213-89-7

3-Quinolinepropanoicacid,-alpha–amino-,(-alpha-R)-(9CI)

  • Product code: SSC-043173
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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 135213-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

135213-89-7 / (2R)-2-amino-3-quinolin-3-ylpropanoic acid

Standard CAS: 135213-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135213-89-7
Multi CAS
No
Molecular Formula
C12H12N2O2
Molecular Weight
216.240000
Exact Mass
216.089878
SMILES
C1=CC=C2C(=C1)C=C(C=N2)C[C@H](C(=O)O)N
InChI
InChI=1S/C12H12N2O2/c13-10(12(15)16)6-8-5-9-3-1-2-4-11(9)14-7-8/h1-5,7,10H,6,13H2,(H,15,16)/t10-/m1/s1
InChIKey
KWWSORXERGAEGJ-SNVBAGLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.06
TPSA
76.21

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
-1.2
Consensus LogP
0.35
Log S (ESOL)
-2.19
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-3.19

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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