Cas no 117956-55-5 (3,4-Pyrrolidinediol,2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)-)
117956-55-5 structure
Product Name:3,4-Pyrrolidinediol,2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)-
CAS No:117956-55-5
MF:C6H13NO3
MW:147.172322034836
CID:178427
PubChem ID:451992
Update Time:2025-04-19
3,4-Pyrrolidinediol,2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)- Chemical and Physical Properties
Names and Identifiers
-
- 3,4-Pyrrolidinediol,2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)-
- MeDAB
- (2R,3R,4R)-2-(hydroxymethyl)-1-methylpyrrolidine-3,4-diol
- 117956-55-5
- CHEMBL80148
- N-Methyl-1,4-dideoxy-1,4-imino-D-arabinitol
- SCHEMBL6135276
- (2R,3R,4R)-2-Hydroxymethyl-1-methyl-pyrrolidine-3,4-diol
- 3,4-Pyrrolidinediol, 2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)-
- BDBM50031480
- DTXSID70151972
- (2R,3R,4R)-2-(hydroxymethyl)-1-methyl-pyrrolidine-3,4-diol
-
- Inchi： 1S/C6H13NO3/c1-7-2-5(9)6(10)4(7)3-8/h4-6,8-10H,2-3H2,1H3/t4-,5-,6-/m1/s1
- InChI Key： UBVOJPDDTVFNFJ-HSUXUTPPSA-N
- SMILES： O[C@H]1[C@@H](CN(C)[C@@H]1CO)O
Computed Properties
- Exact Mass: 147.08959
- Monoisotopic Mass: 147.08954328g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 120
- 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: -1.3
- Topological Polar Surface Area: 63.9?2
Experimental Properties
- PSA: 63.93
3,4-Pyrrolidinediol,2-(hydroxymethyl)-1-methyl-, (2R,3R,4R)- Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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