Asenapine Phenol - CAS 1688731-74-9
Catalog: |
BB070294 |
Product Name: |
Asenapine Phenol |
CAS: |
1688731-74-9 |
Synonyms: |
4-Chloro-2-((3S,4R)-1-methyl-4-phenylpyrrolidin-3-yl)phenol;rel-4-Chloro-2-[(3R,4R)-1-methyl-4-phenyl-3-pyrrolidinyl]-phenol |
IUPAC Name: | 4-chloro-2-[(3S,4S)-1-methyl-4-phenylpyrrolidin-3-yl]phenol |
Description: | Asenapine Phenol is a research reagent used to study effect on DNA oxidation |
Molecular Weight: | 287.78 |
Molecular Formula: | C17H18ClNO |
Canonical SMILES: | CN1CC(C(C1)C2=C(C=CC(=C2)Cl)O)C3=CC=CC=C3 |
InChI: | InChI=1S/C17H18ClNO/c1-19-10-15(12-5-3-2-4-6-12)16(11-19)14-9-13(18)7-8-17(14)20/h2-9,15-16,20H,10-11H2,1H3/t15-,16-/m1/s1 |
InChI Key: | KGBQFNHXVTXWQB-HZPDHXFCSA-N |
References: | Bao, L.L., et al. ChemMedChem, 11, 1617 (2016). |
Complexity: | 318 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 287.1076919 |
Formal Charge: | 0 |
Heavy Atom Count: | 20 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 287.1076919 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 23.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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