7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one - CAS 160129-45-3
Catalog: |
BB011601 |
Product Name: |
7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one |
CAS: |
160129-45-3 |
Synonyms: |
7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one; 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one |
IUPAC Name: | 7-chloro-1,2,3,4-tetrahydro-1-benzazepin-5-one |
Description: | 7-Chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-one (CAS# 160129-45-3) is an intermediate in the synthesis of Tolvaptan (T536650) (OPC-41061), an orally active nonpeptide arginine vasopressin V2 receptor antagonist. |
Molecular Weight: | 195.65 |
Molecular Formula: | C10H10ClNO |
Canonical SMILES: | C1CC(=O)C2=C(C=CC(=C2)Cl)NC1 |
InChI: | InChI=1S/C10H10ClNO/c11-7-3-4-9-8(6-7)10(13)2-1-5-12-9/h3-4,6,12H,1-2,5H2 |
InChI Key: | AHESNFIUAHTYGS-UHFFFAOYSA-N |
Boiling Point: | 356.5 ℃ at 760 mmHg |
Purity: | 98.0% |
Density: | 1.234 g/cm3 |
MDL: | MFCD06738694 |
LogP: | 2.86640 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
JP-2020180059-A | Vasopressin receptor antagonist | 20190424 |
CN-111138363-A | Tolvaptan impurity compound and preparation method and application thereof | 20181106 |
WO-2019082910-A1 | Vasopressin receptor antagonist | 20171025 |
JP-2021014406-A | Vasopressin receptor antagonist | 20171025 |
JP-2018024637-A | Method for purifying 1- (4-amino-2-methylbenzoyl) -7-chloro-5-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine | 20160810 |
Complexity: | 207 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.0450916 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.0450916 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 29.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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