RefChem:331428
TL;DR: RefChem:331428 (CAS 23901-27-1) is a chemical compound with molecular formula C29H38FN3O5S and molecular weight 559.25 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-cyclohexylsulfamate;1-(4-fluorophenyl)-4-(9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium-3-yl)butan-1-one
Also Known As: Butyrophenone, 4'-fluoro-4-(9-methoxy-1,4,5,6-tetrahydroazepino(4,5-b)indol-3(2H)-yl)-, cyclohexanesulfamate, N-cyclohexylsulfamate;1-(4-fluorophenyl)-4-(9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium-3-yl)butan-1-one, BUTYROPHENONE, 4'-FLUORO-4-(9-METHOXY-1,4,5,6-TETRAHYDROAZEPINO(4,5-b)INDOL-3(2H, 3-[4-(4-Fluorophenyl)-4-oxobutyl]-9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium cyclohexylsulfamate, Cyclohexanesulfamic acid, compd. with 4'-fluoro-4-(1,4,5,6-tetrahydro-9-methoxyazepino[4,5-b]indol-3(2H)-yl)butyrophenone (1:1)
| Molecular Formula | C29H38FN3O5S |
|---|---|
| Molecular Weight | 559.25 g/mol |
| LogP | 3.33 |
| Topological Polar Surface Area | 124.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Exact Mass | 559.25165 |
| Heavy Atoms | 39 |
| Complexity | 710.0 |
Chemical Identifiers
| CAS Number | 23901-27-1 |
|---|---|
| SMILES | COC1=CC2=C(C=C1)NC3=C2CC[NH+](CC3)CCCC(=O)C4=CC=C(C=C4)F.C1CCC(CC1)NS(=O)(=O)[O-] |
| InChIKey | JIBMPRDHZSYKNI-UHFFFAOYSA-N |
Product Overview
RefChem:331428 (CAS 23901-27-1), with molecular formula C29H38FN3O5S and molecular weight 559.25 g/mol. IUPAC: N-cyclohexylsulfamate;1-(4-fluorophenyl)-4-(9-methoxy-1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-3-ium-3-yl)butan-1-one.
Chemical Property Profile of RefChem:331428
Property Insights of RefChem:331428
The XLogP value of 3.33 indicates that RefChem:331428 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 124.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:331428. Following Lipinski's Rule of Five, RefChem:331428 has 3 hydrogen bond donor(s) and 7 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:331428?
The CAS number of RefChem:331428 is 23901-27-1.
What is the molecular formula of RefChem:331428?
The molecular formula of RefChem:331428 is C29H38FN3O5S.
What is the molecular weight of RefChem:331428?
The molecular weight of RefChem:331428 is 559.25 g/mol.
Where can I buy RefChem:331428?
You can request a quote for RefChem:331428 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:331428?
Yes, KEHONG BIO provides custom synthesis services for RefChem:331428 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.