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 | Shenzhen | Inquiry |
66309-69-1 / (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
Basic Information
CAS
66309-69-1
Multi CAS
Yes
Molecular Formula
C18H25CL2N9O4S3
Molecular Weight
598.600000
Exact Mass
597.056869
InChI
InChI=1S/C18H23N9O4S3.2ClH/c1-25(2)3-4-26-18(22-23-24-26)34-7-9-6-32-15-12(14(29)27(15)13(9)16(30)31)21-11(28)5-10-8-33-17(19)20-10;;/h8,12,15H,3-7H2,1-2H3,(H2,19,20)(H,21,28)(H,30,31);2*1H/t12-,15-;;/m1../s1
InChIKey
BWRRTAXZCKVRON-DGPOFWGLSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
10
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
13
H-bond donors
3
Molar refractivity
141.51
TPSA
172.46
LogP / Solubility
WLOGP
0.19
MLOGP
0.22
XLogP3
0.19
Consensus LogP
0.2
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.91
Class (SILICOS-IT)
Slightly 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)
-6.24
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5
