CAS RN: 1678539-52-0
4-(1-(ethoxycarbonyl)cyclopropyl)phenylboronic acid
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: starshine_CAS1678539-52-0
- Purity/Analytical Methods: >99.0%
1678539-52-0 / [4-(1-ethoxycarbonylcyclopropyl)phenyl]boronic acid
Basic Information
CAS
1678539-52-0
Multi CAS
No
Molecular Formula
C12H15BO4
Molecular Weight
234.060000
Exact Mass
234.106339
SMILES
B(C1=CC=C(C=C1)C2(CC2)C(=O)OCC)(O)O
InChI
InChI=1S/C12H15BO4/c1-2-17-11(14)12(7-8-12)9-3-5-10(6-4-9)13(15)16/h3-6,15-16H,2,7-8H2,1H3
InChIKey
IGXGGWGUOKCYGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
63.81
TPSA
66.76
LogP / Solubility
WLOGP
-0.04
MLOGP
-0.03
XLogP3
-0.04
Consensus LogP
-0.04
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.45
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
Class (SILICOS-IT)
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)
-4.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
![CAS 1678555-81-1 5-tert-butyl 3a-ethyl hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5(6H)-dicarboxylate molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
5-tert-butyl 3a-ethyl hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5(6H)-dicarboxylate
- CAS RN: 1678555-81-1
- Product Code: starshine_CAS1678555-81-1
- Purity/Analytical method: >99.0%
-
(E)-3-(dimethylamino)-1-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one(WXC04764)
- CAS RN: 1679330-18-7
- Product Code: SSC-073238
-
3-(2-Methyl-4-pyrimidinyl)-1-(phenylmethyl)-1H-pyrrolo[2,3-c]pyridine
- CAS RN: 1679330-37-0
- Product Code: starshine_CAS1679330-37-0
- Purity/Analytical method: >99.0%
-
[1,1-bis(4-N,N-dimethylphenyl)-2,2-bis(4-bromophenyl)]ethylene
- CAS RN: 1679332-02-5
- Product Code: starshine_CAS1679332-02-5
- Purity/Analytical method: >99.0%
-
1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-, (1R,3S)-
- CAS RN: 1679333-73-3
- Product Code: starshine_CAS1679333-73-3
- Purity/Analytical method: >99.0%
-
![CAS 1678555-81-1 5-tert-butyl 3a-ethyl hexahydro-1H-pyrrolo[3,2-c]pyridine-3a,5(6H)-dicarboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB72685077.gif)
![CAS 1679330-18-7 (E)-3-(dimethylamino)-1-(1-(phenylsulfonyl)-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-en-1-one(WXC04764) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1679330-18-7.gif)
![CAS 1679330-37-0 3-(2-Methyl-4-pyrimidinyl)-1-(phenylmethyl)-1H-pyrrolo[2,3-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1679330-37-0.gif)
![CAS 1679332-02-5 [1,1-bis(4-N,N-dimethylphenyl)-2,2-bis(4-bromophenyl)]ethylene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1679332-02-5.gif)
![CAS 1679333-73-3 1H-Pyrido[3,4-b]indole-3-carboxylic acid, 1-(2,4-dichlorophenyl)-2,3,4,9-tetrahydro-, (1R,3S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1679333-73-3.gif)
