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CAS 58816-66-3 H-4-NITRO-PHE-OET HCL molecular structure lightbox
CAS RN: 58816-66-3

H-4-NITRO-PHE-OET HCL

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260311 25g / 100g Out of stock 5-7 business days Inquiry
  • Product code: SSC-167145
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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: 25g
  • Available purity: ＞97%
  • 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 58816-66-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Shenzhen Inquiry

58816-66-3 / ethyl (2S)-2-amino-3-(4-nitrophenyl)propanoate;hydrochloride

Standard CAS: 58816-66-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58816-66-3
Multi CAS
Yes
Molecular Formula
C11H15CLN2O4
Molecular Weight
274.700000
Exact Mass
274.072035
InChI
InChI=1S/C11H14N2O4.ClH/c1-2-17-11(14)10(12)7-8-3-5-9(6-4-8)13(15)16;/h3-6,10H,2,7,12H2,1H3;1H/t10-;/m0./s1
InChIKey
HHZUMTWHYNIFOC-PPHPATTJSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
68.66
TPSA
95.46

LogP / Solubility

WLOGP
1.45
MLOGP
1.28
XLogP3
1.45
Consensus LogP
1.39
Log S (ESOL)
-2.37
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.86
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.37

Drug-likeness / Medicinal Chemistry

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

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