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CAS 70494-48-3 (S)-3,4-DIMETHOXYPHENYLALANINE METHYL ESTER HYDROCHLORIDE molecular structure lightbox
CAS RN: 70494-48-3

(S)-3,4-DIMETHOXYPHENYLALANINE METHYL ESTER HYDROCHLORIDE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 1g / 5g / 25g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS70494-48-3
  • Purity/Analytical Methods: >99.0%
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70494-48-3 / methyl 2-amino-3-(3,4-dimethoxyphenyl)propanoate;hydrochloride

Standard CAS: 70494-48-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
70494-48-3
Multi CAS
Yes
Molecular Formula
C12H18CLNO4
Molecular Weight
275.730000
Exact Mass
275.092436
InChI
InChI=1S/C12H17NO4.ClH/c1-15-10-5-4-8(7-11(10)16-2)6-9(13)12(14)17-3;/h4-5,7,9H,6,13H2,1-3H3;1H/t9-;/m0./s1
InChIKey
ZAKAXTBGALLXCW-FVGYRXGTSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
70.49
TPSA
70.78

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
1.17
Consensus LogP
1.13
Log S (ESOL)
-2.2
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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