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CAS 171778-06-6 3-(9-FLUORENYLMETHYLOXYCARBONYL)AMINO-3-(2-NITROPHENYL)PROPIONIC ACID molecular structure lightbox
CAS RN: 171778-06-6

3-(9-FLUORENYLMETHYLOXYCARBONYL)AMINO-3-(2-NITROPHENYL)PROPIONIC ACID

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250801 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-075603
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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 171778-06-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

171778-06-6 / 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitrophenyl)propanoic acid

Standard CAS: 171778-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171778-06-6
Multi CAS
No
Molecular Formula
C24H20N2O6
Molecular Weight
432.400000
Exact Mass
432.132136
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)NC(CC(=O)O)C4=CC=CC=C4[N+](=O)[O-]
InChI
InChI=1S/C24H20N2O6/c27-23(28)13-21(19-11-5-6-12-22(19)26(30)31)25-24(29)32-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20-21H,13-14H2,(H,25,29)(H,27,28)
InChIKey
DRESTDPDCGPKNI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.17
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
116.29
TPSA
118.77

LogP / Solubility

WLOGP
4.65
MLOGP
4.12
XLogP3
3.9
Consensus LogP
4.22
Log S (ESOL)
-5.4
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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