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CAS 112455-83-1 (S)-methyl 2-amino-3-(pyridin-3-yl)propanoate molecular structure lightbox
CAS RN: 112455-83-1

(S)-methyl 2-amino-3-(pyridin-3-yl)propanoate

  • Product code: SSC-012878
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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 112455-83-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

112455-83-1 / methyl (2S)-2-amino-3-pyridin-3-ylpropanoate

METHYL 2-AMINO-3-(PYRIDIN-3-YL)PROPANOATE | h-beta-(3-pyridyl)-d-ala-ome 2 hcl | H-D-3Pal-OMe . 2 HCl;(R)-2-Amino-3-pyridin-3-yl-propionic acid methyl ester . 2 HCl;C3-(3-Pyridyl)-D-alanine methyl ester . 2 HCl

Standard CAS: 112455-83-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112455-83-1
Multi CAS
Yes
Molecular Formula
C9H12N2O2
Molecular Weight
180.200000
Exact Mass
180.089878
SMILES
COC(=O)[C@H](CC1=CN=CC=C1)N
InChI
InChI=1S/C9H12N2O2/c1-13-9(12)8(10)5-7-3-2-4-11-6-7/h2-4,6,8H,5,10H2,1H3/t8-/m0/s1
InChIKey
JQPVBKDLAQDFFY-QMMMGPOBSA-N
Synonyms
METHYL 2-AMINO-3-(PYRIDIN-3-YL)PROPANOATE h-beta-(3-pyridyl)-d-ala-ome 2 hcl H-D-3Pal-OMe . 2 HCl;(R)-2-Amino-3-pyridin-3-yl-propionic acid methyl ester . 2 HCl;C3-(3-Pyridyl)-D-alanine methyl ester . 2 HCl SCHEMBL1693107 MFCD18441756

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
47.93
TPSA
65.21

LogP / Solubility

WLOGP
0.12
MLOGP
0.11
XLogP3
0.1
Consensus LogP
0.11
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.13
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-3.73

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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