CAS RN: 129-03-3
Cyproheptadine
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS129-03-3
- Purity/Analytical Methods: >99.0%
129-03-3 / 1-methyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
Basic Information
CAS
129-03-3
Multi CAS
No
Molecular Formula
C21H21N
Molecular Weight
287.400000
Exact Mass
287.167400
SMILES
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
InChI
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
InChIKey
JJCFRYNCJDLXIK-UHFFFAOYSA-N
Physical Properties
Melting Point
112.3-113.3
112.3-113.3 °C
215 - 217 °C
Physical Description
Solid
Appearance
CRYSTALS FROM DIL ETHANOL
State
Solid
Storage Conditions
Store below 40 °C (104 °F), preferably between 15 and 30 °C (59 and 86 °F), unless otherwise specified by manufacturer. Store in a well-closed container.
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.24
H-bond acceptors
1
Molar refractivity
94.57
TPSA
3.24
LogP / Solubility
WLOGP
4.7
MLOGP
4.14
XLogP3
4.7
Consensus LogP
4.51
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.43
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
Customers Also Viewed
-
Vat Yellow 2
- CAS RN: 129-09-9
- Product Code: starshine_CAS129-09-9
- Purity/Analytical method: >99.0%
-
-
-
MERBROMIN
- CAS RN: 129-16-8
- Product Code: starshine_CAS129-16-8
- Purity/Analytical method: >99.0%
-
-
