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CAS 915713-04-1 METHYL (2R)-2-AMINO-3-(2-METHOXYPHENYL)PROPANOATE HYDROCHLORIDE molecular structure lightbox
CAS RN: 915713-04-1

METHYL (2R)-2-AMINO-3-(2-METHOXYPHENYL)PROPANOATE HYDROCHLORIDE

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Batchno.20250205 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS915713-04-1
  • Purity/Analytical Methods: >99.0%
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915713-04-1 / methyl 2-amino-3-(2-methoxyphenyl)propanoate;hydrochloride

Standard CAS: 915713-04-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
915713-04-1
Multi CAS
Yes
Molecular Formula
C11H16CLNO3
Molecular Weight
245.700000
Exact Mass
245.081871
InChI
InChI=1S/C11H15NO3.ClH/c1-14-10-6-4-3-5-8(10)7-9(12)11(13)15-2;/h3-6,9H,7,12H2,1-2H3;1H/t9-;/m1./s1
InChIKey
SCHQOUOAAAKWQL-SBSPUUFOSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
63.94
TPSA
61.55

LogP / Solubility

WLOGP
1.16
MLOGP
1.03
XLogP3
1.16
Consensus LogP
1.12
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-3.4

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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