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CAS 781602-42-4 D-Phenylalanine, 3-methoxy-4-methyl- (9CI) molecular structure lightbox
CAS RN: 781602-42-4

D-Phenylalanine, 3-methoxy-4-methyl- (9CI)

  • Product code: SSC-187642
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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 781602-42-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

781602-42-4 / 2-amino-3-(3-methoxy-4-methylphenyl)propanoic acid

Standard CAS: 781602-42-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
781602-42-4
Multi CAS
Yes
Molecular Formula
C11H15NO3
Molecular Weight
209.240000
Exact Mass
209.105193
InChI
InChI=1S/C11H15NO3/c1-7-3-4-8(6-10(7)15-2)5-9(12)11(13)14/h3-4,6,9H,5,12H2,1-2H3,(H,13,14)/t9-/m1/s1
InChIKey
KVCLBSURIAFEJS-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.05
TPSA
72.55

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
-1.1
Consensus LogP
0.23
Log S (ESOL)
-1.77
Class (ESOL)
Soluble
Log S (Ali)
-1.97
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.3
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)
-3.32

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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