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CAS 1263047-22-8 FMOC-DAB(DNP)-OH molecular structure lightbox
CAS RN: 1263047-22-8

FMOC-DAB(DNP)-OH

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251031 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1263047-22-8
  • Purity/Analytical Methods: >99.0%
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1263047-22-8 / (2S)-4-(2,4-dinitroanilino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid

Standard CAS: 1263047-22-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263047-22-8
Multi CAS
No
Molecular Formula
C25H22N4O8
Molecular Weight
506.500000
Exact Mass
506.143764
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@@H](CCNC4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C25H22N4O8/c30-24(31)22(11-12-26-21-10-9-15(28(33)34)13-23(21)29(35)36)27-25(32)37-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,13,20,22,26H,11-12,14H2,(H,27,32)(H,30,31)/t22-/m0/s1
InChIKey
HBHWAVNNODKLBE-QFIPXVFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
18
Fraction Csp3
0.2
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
3
Molar refractivity
132.49
TPSA
173.94

LogP / Solubility

WLOGP
4.3
MLOGP
3.82
XLogP3
4.9
Consensus LogP
4.34
Log S (ESOL)
-5.39
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.76

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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