beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride
TL;DR: beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride (CAS 91802-85-6) is a chemical compound with molecular formula C12H17Cl2NO2 and molecular weight 277.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl-(2-carboxyethyl)-(2-chloroethyl)azanium chloride
Also Known As: N-Benzyl-N-(2-chloroethyl)-beta-alanine hydrochloride, beta-ALANINE, N-BENZYL-N-(2-CHLOROETHYL)-, HYDROCHLORIDE, 2-Carboxyethyl-(2-chloroethyl)-(phenylmethyl)azanium chloride, benzyl-(2-carboxyethyl)-(2-chloroethyl)azanium chloride, RefChem:1079601
| Molecular Formula | C12H17Cl2NO2 |
|---|---|
| Molecular Weight | 277.06 g/mol |
| LogP | -2.21 |
| Topological Polar Surface Area | 41.7 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 277.06363 |
| Heavy Atoms | 17 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 91802-85-6 |
|---|---|
| SMILES | C1=CC=C(C=C1)C[NH+](CCC(=O)O)CCCl.[Cl-] |
| InChIKey | FWACOTOTSNQGAU-UHFFFAOYSA-N |
Product Overview
beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride (CAS 91802-85-6), with molecular formula C12H17Cl2NO2 and molecular weight 277.06 g/mol. IUPAC: benzyl-(2-carboxyethyl)-(2-chloroethyl)azanium chloride.
Chemical Property Profile of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride
Property Insights of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride
The XLogP value of -2.21 indicates that beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. With a topological polar surface area (TPSA) of 41.7 Ų, beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride has 2 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 beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride?
The CAS number of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride is 91802-85-6.
What is the molecular formula of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride?
The molecular formula of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride is C12H17Cl2NO2.
What is the molecular weight of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride?
The molecular weight of beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride is 277.06 g/mol.
Where can I buy beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride?
You can request a quote for beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride?
Yes, KEHONG BIO provides custom synthesis services for beta-Alanine, N-benzyl-N-(2-chloroethyl)-, hydrochloride and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.