CAS RN: 1263047-53-5
FMOC-D-AHA-OH
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1263047-53-5
- Purity/Analytical Methods: >99.0%
1263047-53-5 / (2R)-4-azido-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoic acid
Basic Information
CAS
1263047-53-5
Multi CAS
No
Molecular Formula
C19H18N4O4
Molecular Weight
366.400000
Exact Mass
366.132805
SMILES
C1=CC=C2C(=C1)C(C3=CC=CC=C32)COC(=O)N[C@H](CCN=[N+]=[N-])C(=O)O
InChI
InChI=1S/C19H18N4O4/c20-23-21-10-9-17(18(24)25)22-19(26)27-11-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,22,26)(H,24,25)/t17-/m1/s1
InChIKey
CLEZARXVEABQBI-QGZVFWFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
98.26
TPSA
124.39
LogP / Solubility
WLOGP
3.68
MLOGP
3.26
XLogP3
4
Consensus LogP
3.65
Log S (ESOL)
-4.3
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble
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)
-2.34
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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