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CAS 1810074-68-0 (S)-Methyl 2-amino-3-(5-methylpyridin-2-yl)propanoate hydrochloride molecular structure lightbox
CAS RN: 1810074-68-0

(S)-Methyl 2-amino-3-(5-methylpyridin-2-yl)propanoate hydrochloride

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250411 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1810074-68-0
  • Purity/Analytical Methods: >99.0%
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1810074-68-0 / methyl (2S)-2-amino-3-(5-methyl-2-pyridinyl)propanoate;hydrochloride

Standard CAS: 1810074-68-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1810074-68-0
Multi CAS
No
Molecular Formula
C10H15ClN2O2
Molecular Weight
230.690000
Exact Mass
230.082205
SMILES
CC1=CN=C(C=C1)C[C@@H](C(=O)OC)N.Cl
InChI
InChI=1S/C10H14N2O2.ClH/c1-7-3-4-8(12-6-7)5-9(11)10(13)14-2;/h3-4,6,9H,5,11H2,1-2H3;1H/t9-;/m0./s1
InChIKey
IFSWKHKYYJANIQ-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
59.92
TPSA
65.21

LogP / Solubility

WLOGP
0.85
MLOGP
0.76
XLogP3
0.85
Consensus LogP
0.82
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.23
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)
-3.52

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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