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| CAS No.: | 219909-83-8 |
|---|---|
| Name: | 3-[(2S,4S)-4-Mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride |
| Molecular Structure: | |
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| Formula: | C12H14N2O3S.HCl |
| Molecular Weight: | 302.782 |
| Synonyms: | Benzoicacid, 3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-,monohydrochloride (9CI);(2S)-2-cis-3-[[4-Mercapto-2-pyrrolidinyl)carbonyl]amino]benzoic acid hydrochloride;Benzoic acid,3-[[[(2S,4S)-4-mercapto-2-pyrrolidinyl]carbonyl]amino]-, hydrochloride (1:1); |
| EINECS: | 606-882-9 |
| Melting Point: | 212 °C |
| Boiling Point: | 564.1 °C at 760 mmHg |
| Flash Point: | 295 °C |
| PSA: | 117.23000 |
| LogP: | 2.18740 |
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Specification
The IUPAC name of 3-[(2S,4S)-4-Mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride is 3-[[(2S,4S)-4-sulfanylpyrrolidine-2-carbonyl]amino]benzoic acid hydrochloride. With the CAS registry number 219909-83-8, it is also named as (2S)-2-cis-3-[[4-Mercapto-2-pyrrolidinyl)carbonyl]amino]benzoic acid hydrochloride. In addition, its molecular formula is C12H14N2O3S.HCl and molecular weight is 302.78.
The other characteristics of 3-[(2S,4S)-4-Mercaptopyrrolidine-2-carboxamido]benzoic acid hydrochloride can be summarized as: (1)H-Bond Donor: 4; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 3; (4)Tautomer Count: 2; (5)Exact Mass: 302.049191; (6)MonoIsotopic Mass: 302.049191; (7)Topological Polar Surface Area: 79.4; (8)Heavy Atom Count: 19; (9)Complexity: 337; (10)Melting Point: 212 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: c1ccc(c(c1)C2[C@@H](CN[C@H]2NC=O)S)C(=O)O.Cl
(2)InChI: InChI=1/C12H14N2O3S.ClH/c15-6-14-11-10(9(18)5-13-11)7-3-1-2-4-8(7)12(16)17;/h1-4,6,9-11,13,18H,5H2,(H,14,15)(H,16,17);1H/t9-,10,11+;/m1./s1
(3)InChIKey: FLRMAKFTPAZABA-UHVCZCIOBT
(4)Std. InChI: InChI=1S/C12H14N2O3S.ClH/c15-6-14-11-10(9(18)5-13-11)7-3-1-2-4-8(7)12(16)17;/h1-4,6,9-11,13,18H,5H2,(H,14,15)(H,16,17);1H/t9-,10,11+;/m1./s1
(5)Std. InChIKey: FLRMAKFTPAZABA-UHVCZCIOSA-N