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CAS 770691-21-9 GADOBUTROL molecular structure lightbox
CAS RN: 770691-21-9

GADOBUTROL

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250912 5mg / 10mg / 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250924 1ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS770691-21-9
  • Purity/Analytical Methods: >99.0%
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770691-21-9 / 2-[4,10-bis(carboxylatomethyl)-7-[(2R,3S)-1,3,4-trihydroxybutan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

Standard CAS: 770691-21-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
770691-21-9
Multi CAS
Yes
Molecular Formula
C18GdH31N4O9
Molecular Weight
604.700000
Exact Mass
605.133210
InChI
InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3/t14-,15-;/m1./s1
InChIKey
ZPDFIIGFYAHNSK-CTHHTMFSSA-K

Physical Properties

Density
1.3 g/mL at 37 °C

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
0.83
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
3
Molar refractivity
99.88
TPSA
194.04

LogP / Solubility

WLOGP
-7.83
MLOGP
-6.84
XLogP3
-7.83
Consensus LogP
-7.5
Log S (ESOL)
2
Class (ESOL)
Highly soluble
Log S (Ali)
1.13
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.71
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-11.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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