Cas no 78945-98-9 (3-Isoquinolinecarboxylic acid, 1-chloro-4-phenyl-, methyl ester)
78945-98-9 structure
Product Name:3-Isoquinolinecarboxylic acid, 1-chloro-4-phenyl-, methyl ester
CAS No:78945-98-9
MF:C17H12ClNO2
MW:297.735683441162
CID:533628
PubChem ID:12689116
Update Time:2025-04-19
3-Isoquinolinecarboxylic acid, 1-chloro-4-phenyl-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoquinolinecarboxylic acid, 1-chloro-4-phenyl-, methyl ester
- methyl 1-chloro-4-phenylisoquinoline-3-carboxylate
- DTXSID40506955
- 78945-98-9
-
- Inchi： 1S/C17H12ClNO2/c1-21-17(20)15-14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(18)19-15/h2-10H,1H3
- InChI Key： OVVMMXNLDFKECR-UHFFFAOYSA-N
- SMILES： ClC1=C2C=CC=CC2=C(C(C(=O)OC)=N1)C1C=CC=CC=1
Computed Properties
- Exact Mass: 297.0556563g/mol
- Monoisotopic Mass: 297.0556563g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 21
- Rotatable Bond Count: 3
- Complexity: 370
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.9
- Topological Polar Surface Area: 39.2?2
3-Isoquinolinecarboxylic acid, 1-chloro-4-phenyl-, methyl ester Related Literature
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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