CAS RN: 730996-05-1
3-AZEPAN-1-YL-PROPIONIC ACID
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS730996-05-1
- Purity/Analytical Methods: >99.0%
730996-05-1 / 3-(azepan-1-yl)propanoic acid
Basic Information
CAS
730996-05-1
Multi CAS
Yes
Molecular Formula
C9H17NO2
Molecular Weight
171.240000
Exact Mass
171.125929
InChI
InChI=1S/C9H17NO2/c11-9(12)5-8-10-6-3-1-2-4-7-10/h1-8H2,(H,11,12)
InChIKey
XQLMHRJUEUXBPF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.89
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.16
TPSA
40.54
LogP / Solubility
WLOGP
1.34
MLOGP
1.17
XLogP3
-1.3
Consensus LogP
0.4
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
N-(6-AMINO-1-BUTYL-2,4-DIOXO-1,2,3,4-TETRAHYDRO-PYRIMIDIN-5-YL)-N-PENTYL-SUCCINAMIC ACID
- CAS RN: 730997-83-8
- Product Code: SSC-182557
-
5-[(2-FLUOROPHENOXY)METHYL]-1,3,4-OXADIAZOLE-2-THIOL
- CAS RN: 731001-99-3
- Product Code: SSC-182562
-
-
2-Chloro-3-hydroxy-4-(trifluoromethyl)pyridine
- CAS RN: 731002-59-8
- Product Code: starshine_CAS731002-59-8
- Purity/Analytical method: >99.0%
-
-
4-(4-CHLOROPHENYL)-5-(2-METHOXYPHENYL)-4H-1,2,4-TRIAZOLE-3-THIOL
- CAS RN: 731003-72-8
- Product Code: SSC-182565
![CAS 731001-99-3 5-[(2-FLUOROPHENOXY)METHYL]-1,3,4-OXADIAZOLE-2-THIOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB0407333.gif)
