CAS RN: 179420-77-0
4-(3-BROMOPHENYL)TETRAHYDRO-2H-PYRAN-4-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250214 | 50mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS179420-77-0
- Purity/Analytical Methods: >99.0%
179420-77-0 / 4-(3-bromophenyl)oxane-4-carboxylic acid
Basic Information
CAS
179420-77-0
Multi CAS
No
Molecular Formula
C12H13BrO3
Molecular Weight
285.130000
Exact Mass
284.004810
SMILES
C1COCCC1(C2=CC(=CC=C2)Br)C(=O)O
InChI
InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChIKey
QQHCLIPWQURSGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
63.51
TPSA
46.53
LogP / Solubility
WLOGP
2.58
MLOGP
2.28
XLogP3
2.3
Consensus LogP
2.39
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.76
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
Class (SILICOS-IT)
Poorly 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)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Customers Also Viewed
-
2-Methoxyanofinic acid
- CAS RN: 179457-70-6
- Product Code: starshine_CAS179457-70-6
- Purity/Analytical method: >99.0%
-
PD 151746
- CAS RN: 179461-52-0
- Product Code: starshine_CAS179461-52-0
- Purity/Analytical method: >99.0%
-
Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-aMino-, hydrochloride, (1R,2S,3R,4S)-
- CAS RN: 179462-36-3
- Product Code: SSC-079932
-
Caspofungin acetate
- CAS RN: 179463-17-3
- Product Code: starshine_CAS179463-17-3
- Purity/Analytical method: >99.0%
-
Terrestrosin D
- CAS RN: 179464-23-4
- Product Code: starshine_CAS179464-23-4
- Purity/Analytical method: >99.0%
-
(2R,4S)-1-BOC-2-HYDROXYMETHYL-4-AMINO PYRROLIDINE-HCL
- CAS RN: 179472-26-5
- Product Code: SSC-079936
![CAS 179462-36-3 Bicyclo[2.2.1]heptane-2-carboxylic acid, 3-aMino-, hydrochloride, (1R,2S,3R,4S)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179462-36-3.gif)
