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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
674773-07-0 / distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate;hydrate
Basic Information
CAS
674773-07-0
Multi CAS
Yes
Molecular Formula
C12H8N2O9SSR2
Molecular Weight
531.500000
Exact Mass
531.806276
InChI
InChI=1S/C12H10N2O8S.H2O.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);1H2;;/q;;2*+2/p-4
InChIKey
KXBBXBBUNMMNSU-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
1
Molar refractivity
79.42
TPSA
219.05
LogP / Solubility
WLOGP
-7
MLOGP
-6.12
XLogP3
-7
Consensus LogP
-6.71
Log S (ESOL)
1.66
Class (ESOL)
Highly soluble
Log S (Ali)
1.14
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
1.74
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-10.94
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5
