Cas no 76231-29-3 ( )
structure
Product Name:
CAS No:76231-29-3
MF:C16H21NO3
MW:275.342844724655
CID:982468
PubChem ID:336435
Update Time:2025-04-20
Chemical and Physical Properties
Names and Identifiers
-
- Ehretinine
- CHEMBL1987381
- Q27286024
- Benzoic acid, 4-methoxy-, hexahydro-7-methyl-1H-pyrroliziN-1-yl ester, (1R-(1alpha,7alpha,7abeta))-
- NSC350856
- NCI60_003128
- (1R,7S,7aR)-7-methyl-hexahydro-1H-pyrrolizin-1-yl 4-methoxybenzoate
- UNII-P23Z82Y326
- AKOS040734395
- RETRONECANOL 4-METHOXYBENZOATE
- BENZOIC ACID, 4-METHOXY-, (1R,7S,7AR)-HEXAHYDRO-7-METHYL-1H-PYRROLIZIN-1-YL ESTER
- 76231-29-3
- NSC-350856
- P23Z82Y326
- BENZOIC ACID, 4-METHOXY-, HEXAHYDRO-7-METHYL-1H-PYRROLIZIN-1-YL ESTER, (1R-(1.ALPHA.,7.ALPHA.,7A.BETA.))-
- [(1R,7S,8R)-7-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 4-methoxybenzoate
- NSC 350856
-
-
- Inchi： 1S/C16H21NO3/c1-11-7-9-17-10-8-14(15(11)17)20-16(18)12-3-5-13(19-2)6-4-12/h3-6,11,14-15H,7-10H2,1-2H3/t11-,14+,15+/m0/s1
- InChI Key： PIRUMYPCEYRZQG-NILFDRSVSA-N
- SMILES： O(C(C1C=CC(=CC=1)OC)=O)[C@@H]1CCN2CC[C@H](C)[C@@H]21
Computed Properties
- Exact Mass: 275.15223
- Monoisotopic Mass: 275.15214353g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 20
- Rotatable Bond Count: 4
- Complexity: 352
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 38.8?2
Experimental Properties
- Color/Form: Powder
- PSA: 38.77
- LogP: 2.27260
Related Literature
-
1. Excimer emission and magnetoluminescence of radical-based zinc(ii) complexes doped in host crystals?Shojiro Kimura,Tetsuro Kusamoto Chem. Commun., 2020,56, 11195-11198
-
Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
-
Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
-
Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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