Cas no 114048-88-3 (2H-Azepin-2-one,hexahydro-6-methyl-3-(1-methylethyl)-, (3S,6R)-)
114048-88-3 structure
Product Name:2H-Azepin-2-one,hexahydro-6-methyl-3-(1-methylethyl)-, (3S,6R)-
CAS No:114048-88-3
MF:C10H19NO
MW:169.263962984085
CID:106130
PubChem ID:15747344
Update Time:2025-04-18
2H-Azepin-2-one,hexahydro-6-methyl-3-(1-methylethyl)-, (3S,6R)- Chemical and Physical Properties
Names and Identifiers
-
- 2H-Azepin-2-one,hexahydro-6-methyl-3-(1-methylethyl)-, (3S,6R)-
- 2H-Azepin-2-one,hexahydro-6-methyl-3-(1-methylethyl)-,(3S,6R)-(9CI)
- (3S,6R)-6-methyl-3-propan-2-ylazepan-2-one
- SCHEMBL7627510
- (3S,6R)-3-Isopropyl-6-methylazepan-2-one
- 114048-88-3
- (3S,6R)-6-methyl-3-(propan-2-yl)azepan-2-one
-
- Inchi： 1S/C10H19NO/c1-7(2)9-5-4-8(3)6-11-10(9)12/h7-9H,4-6H2,1-3H3,(H,11,12)/t8-,9+/m1/s1
- InChI Key： XTGVNDCCKLFHJY-BDAKNGLRSA-N
- SMILES： O=C1[C@H](C(C)C)CC[C@@H](C)CN1
Computed Properties
- Exact Mass: 169.14677
- Monoisotopic Mass: 169.146664230g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 165
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 29.1?2
Experimental Properties
- PSA: 29.1
2H-Azepin-2-one,hexahydro-6-methyl-3-(1-methylethyl)-, (3S,6R)- Related Literature
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Xu Jie,Deng Xu,Weili Wei RSC Adv., 2019,9, 29149-29153
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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