CAS RN: 1192590-89-8
TAMRA azide, 6-isomer
Product Availability
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3 package records1 with current stock2 grade groups
- Product code: starshine_CAS1192590-89-8
- Purity/Analytical Methods: >99.0%
1192590-89-8 / 4-(3-azidopropylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
TAMRA azide, 6-isomer | 6-TAMRA azide | 4-((3-azidopropyl)carbamoyl)-2-(3,6-bis(dimethylamino)xanthylium-9-yl)benzoate
Basic Information
CAS
1192590-89-8
Multi CAS
Yes
Molecular Formula
C28H28N6O4
Molecular Weight
512.600000
Exact Mass
512.217203
SMILES
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)C(=O)NCCCN=[N+]=[N-])C(=O)[O-]
InChI
InChI=1S/C28H28N6O4/c1-33(2)18-7-10-21-24(15-18)38-25-16-19(34(3)4)8-11-22(25)26(21)23-14-17(6-9-20(23)28(36)37)27(35)30-12-5-13-31-32-29/h6-11,14-16H,5,12-13H2,1-4H3,(H-,30,35,36,37)
InChIKey
LCCOWUGYZJZMIT-UHFFFAOYSA-N
Synonyms
TAMRA azide, 6-isomer
6-TAMRA azide
4-((3-azidopropyl)carbamoyl)-2-(3,6-bis(dimethylamino)xanthylium-9-yl)benzoate
5-TAMRA-AZide
MFCD18426598
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
20
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
1
Molar refractivity
145.01
TPSA
137.38
LogP / Solubility
WLOGP
3.1
MLOGP
2.76
XLogP3
4.2
Consensus LogP
3.35
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.52
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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