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CAS 1021692-54-5 (S)-methyl 2-hydroxy-3-(4-nitrophenyl)propanoate molecular structure lightbox
CAS RN: 1021692-54-5

(S)-methyl 2-hydroxy-3-(4-nitrophenyl)propanoate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251112 100mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-003436
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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 1021692-54-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1021692-54-5 / methyl (2S)-2-methoxy-3-(4-nitrophenyl)propanoate

(S)-Methyl 2-methoxy-3-(4-nitrophenyl)propanoate | (S)-Methyl2-methoxy-3-(4-nitrophenyl)propanoate | methyl (2S)-2-methoxy-3-(4-nitrophenyl)propanoate

Standard CAS: 1021692-54-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1021692-54-5
Multi CAS
Yes
Molecular Formula
C11H13NO5
Molecular Weight
239.220000
Exact Mass
239.079373
SMILES
CO[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C11H13NO5/c1-16-10(11(13)17-2)7-8-3-5-9(6-4-8)12(14)15/h3-6,10H,7H2,1-2H3/t10-/m0/s1
InChIKey
FUTHRNWZVKKSPQ-JTQLQIEISA-N
Synonyms
(S)-Methyl 2-methoxy-3-(4-nitrophenyl)propanoate (S)-Methyl2-methoxy-3-(4-nitrophenyl)propanoate methyl (2S)-2-methoxy-3-(4-nitrophenyl)propanoate methyl (S)-2-methoxy-3-(4-nitrophenyl)propanoate MFCD32856578

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
59.61
TPSA
78.67

LogP / Solubility

WLOGP
1.33
MLOGP
1.17
XLogP3
1.8
Consensus LogP
1.43
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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