Cas no 62916-39-6 (1H-Pyrrole-3-propanoic acid, 2-carboxy-4-(carboxymethyl)-5-formyl-)
62916-39-6 structure
Product Name:1H-Pyrrole-3-propanoic acid, 2-carboxy-4-(carboxymethyl)-5-formyl-
CAS No:62916-39-6
MF:C11H11NO7
MW:269.207543611526
CID:428866
PubChem ID:71381872
Update Time:2025-04-19
1H-Pyrrole-3-propanoic acid, 2-carboxy-4-(carboxymethyl)-5-formyl- Chemical and Physical Properties
Names and Identifiers
-
- 1H-Pyrrole-3-propanoic acid, 2-carboxy-4-(carboxymethyl)-5-formyl-
- 3-(2-carboxyethyl)-4-(carboxymethyl)-5-formyl-1H-pyrrole-2-carboxylic acid
- 62916-39-6
- DTXSID30804290
-
- Inchi： 1S/C11H11NO7/c13-4-7-6(3-9(16)17)5(1-2-8(14)15)10(12-7)11(18)19/h4,12H,1-3H2,(H,14,15)(H,16,17)(H,18,19)
- InChI Key： PHBMTCPLNVXGCY-UHFFFAOYSA-N
- SMILES： OC(C1=C(CCC(=O)O)C(CC(=O)O)=C(C=O)N1)=O
Computed Properties
- Exact Mass: 269.05353
- Monoisotopic Mass: 269.05355169g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 19
- Rotatable Bond Count: 7
- Complexity: 395
- 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: -0.4
- Topological Polar Surface Area: 145?2
Experimental Properties
- PSA: 144.76
1H-Pyrrole-3-propanoic acid, 2-carboxy-4-(carboxymethyl)-5-formyl- 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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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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