| CAS Number | 1391419-55-8 |
| Catalog Number | AG01DDNG(AGN-PC-0WNGJD) |
| Chemical Name | 3-((2S)Pyrrolidin-2-YL)-4-methoxybenzoic acid |
| IUPAC Name | 4-methoxy-3-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride |
| InChI | InChI=1S/C12H15NO3.ClH/c1-16-11-5-4-8(12(14)15)7-9(11)10-3-2-6-13-10;/h4-5,7,10,13H,2-3,6H2,1H3,(H,14,15);1H/t10-;/m0./s1 |
| InChI Key | NXZFTRFYMBKBGP-PPHPATTJSA-N |
| MDL Number | MFCD12758985 |
| Molecular Formula | C12H16ClNO3 |
| Molecular Weight | 257.7133 |
| SMILES | O=C(O)C1=CC=C(OC)C([C@H]2NCCC2)=C1.[H]Cl |
| Synonyms | 1391419-55-8,
(S)-4-Methoxy-3-(pyrrolidin-2-yl)benzoic acid hydrochloride,
3-((2S)pyrrolidin-2-yl)-4-methoxybenzoic acid hcl,
KS-00000U3C,
MFCD12758985,
AKOS030632955,
GS-7208,
KS-000026E8,
(S)-4-Methoxy-3-(pyrrolidin-2-yl)benzoic acid HCl,
4-methoxy-3-[(2S)-pyrrolidin-2-yl]benzoic acid hydrochloride,
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| Complexity | 257 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 257.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.714g/mol |
| Monoisotopic Mass | 257.082g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 58.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number