Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester
TL;DR: Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester (CAS 130421-67-9) is a chemical compound with molecular formula C13H14INO2 and molecular weight 343.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-(dimethylamino)but-2-ynyl 3-iodobenzoate
Also Known As: 4-(Dimethylamino)-2-butynyl 3-iodobenzoate, 4-(dimethylamino)but-2-ynyl 3-iodobenzoate, Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester, (2S,3S)-2-Amino-3-methyl-pent-4-enoic acid, Benzoic acid, 3-iodo-,4-(dimethylamino)-2-butyn-1-yl ester
| Molecular Formula | C13H14INO2 |
|---|---|
| Molecular Weight | 343.01 g/mol |
| LogP | 2.013 |
| Topological Polar Surface Area | 29.54 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 343.00693 |
| Heavy Atoms | 17 |
| Complexity | 446.22296 |
Chemical Identifiers
| CAS Number | 130421-67-9 |
|---|---|
| SMILES | CN(C)CC#CCOC(=O)C1=CC(=CC=C1)I |
Product Overview
Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester (CAS 130421-67-9), with molecular formula C13H14INO2 and molecular weight 343.01 g/mol. IUPAC: 4-(dimethylamino)but-2-ynyl 3-iodobenzoate.
Chemical Property Profile of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester
Property Insights of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester
The XLogP value of 2.013 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester. With a topological polar surface area (TPSA) of 29.54 Ų, Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester?
The CAS number of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester is 130421-67-9.
What is the molecular formula of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester?
The molecular formula of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester is C13H14INO2.
What is the molecular weight of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester?
The molecular weight of Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester is 343.01 g/mol.
Where can I buy Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester?
You can request a quote for Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3-iodo-, 4-(dimethylamino)-2-butynyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.