CAS RN: 51391-96-9
CMC.HCI
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250404 | 200mg / 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS51391-96-9
- Purity/Analytical Methods: >99.0%
51391-96-9 / 4-(hydroxymethyl)-10-imino-11-methyl-3,7-dioxa-1,9-diazatricyclo[6.4.0.02,6]dodeca-8,11-dien-5-ol;hydrochloride
Basic Information
CAS
51391-96-9
Multi CAS
Yes
Molecular Formula
C10H14CLN3O4
Molecular Weight
275.690000
Exact Mass
275.067284
InChI
InChI=1S/C10H13N3O4.ClH/c1-4-2-13-9-7(6(15)5(3-14)16-9)17-10(13)12-8(4)11;/h2,5-7,9,11,14-15H,3H2,1H3;1H/t5-,6-,7+,9-;/m1./s1
InChIKey
NTLAKIOXMNOMIC-HSMTUSTJSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
7
H-bond donors
3
Molar refractivity
61.49
TPSA
100.59
LogP / Solubility
WLOGP
-0.9
MLOGP
-0.78
XLogP3
-0.9
Consensus LogP
-0.86
Log S (ESOL)
-1.17
Class (ESOL)
Soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.83
Class (SILICOS-IT)
Very 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)
-5.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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