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CAS 780009-55-4 (S)-2-aMino-3-(4,5-diMethoxy-2-nitrobenzyloxy)propanoic acid molecular structure lightbox
CAS RN: 780009-55-4

(S)-2-aMino-3-(4,5-diMethoxy-2-nitrobenzyloxy)propanoic acid

  • Product code: SSC-187557
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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 780009-55-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

780009-55-4 / (2S)-2-amino-3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]propanoic acid

Standard CAS: 780009-55-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
780009-55-4
Multi CAS
Yes
Molecular Formula
C12H16N2O7
Molecular Weight
300.260000
Exact Mass
300.095751
InChI
InChI=1S/C12H16N2O7/c1-19-10-3-7(5-21-6-8(13)12(15)16)9(14(17)18)4-11(10)20-2/h3-4,8H,5-6,13H2,1-2H3,(H,15,16)/t8-/m0/s1
InChIKey
HYSPNOMZFGNKBR-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
2
Molar refractivity
71.47
TPSA
134.15

LogP / Solubility

WLOGP
0.54
MLOGP
0.49
XLogP3
-2.2
Consensus LogP
-0.39
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-2.41
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.02
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.17

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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