CAS RN: 1196800-39-1
Omadacycline (hydrochloride)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250402 | 5mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS1196800-39-1
- Purity/Analytical Methods: >99.0%
1196800-39-1 / (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
Omadacycline hydrochloride | Omadacycline (hydrochloride) | (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
Basic Information
CAS
1196800-39-1
Multi CAS
Yes
Molecular Formula
C29H41ClN4O7
Molecular Weight
593.100000
Exact Mass
592.266377
SMILES
CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C.Cl
InChI
InChI=1S/C29H40N4O7.ClH/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34;/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39);1H/t13-,16-,21-,29-;/m0./s1
InChIKey
XFPTUHUKKFUSNF-XGLFQKEBSA-N
Synonyms
Omadacycline hydrochloride
Omadacycline (hydrochloride)
(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrochloride
PTK0796 hydrochloride
Omadacycline xhydrochloride
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
6
Molar refractivity
156.98
TPSA
176.66
LogP / Solubility
WLOGP
1.59
MLOGP
1.44
XLogP3
1.59
Consensus LogP
1.54
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.21
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
Customers Also Viewed
-
PTK0796 Methanesulfonate
- CAS RN: 1196800-40-4
- Product Code: starshine_CAS1196800-40-4
- Purity/Analytical method: >99.0%
-
PtttadP
- CAS RN: 1196864-51-3
- Product Code: starshine_CAS1196864-51-3
- Purity/Analytical method: >99.0%
-
1H-Imidazole-2,5-dicarboxylic acid, 2-ethyl ester
- CAS RN: 1196887-15-6
- Product Code: SSC-020364
-
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)aniline
- CAS RN: 1196972-92-5
- Product Code: SSC-020369
-
4-Fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
- CAS RN: 1196976-68-7
- Product Code: starshine_CAS1196976-68-7
- Purity/Analytical method: >99.0%
-
![CAS 1196976-68-7 4-Fluoro-2-azabicyclo[2.1.1]hexane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1196976-68-7.gif)
