| CAS Number | 179601-65-1 |
| Catalog Number | AG00AT4A(AGN-PC-0WQZWZ) |
| Chemical Name | 3,4-Pyrrolidinedimethanol, 1-(phenylmethyl)-, (3R,4S)-rel- |
| IUPAC Name | [(3S,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol |
| InChI | InChI=1S/C13H19NO2/c15-9-12-7-14(8-13(12)10-16)6-11-4-2-1-3-5-11/h1-5,12-13,15-16H,6-10H2/t12-,13+ |
| InChI Key | HLFKLRXUZKUZOP-BETUJISGSA-N |
| MDL Number | MFCD20527052 |
| Molecular Formula | C13H19NO2 |
| Molecular Weight | 221.2955 |
| SMILES | OC[C@@H]1CN(C[C@@H]1CO)Cc1ccccc1 |
| Synonyms | 179601-65-1,
cis-1-Benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol,
SCHEMBL1190716,
HLFKLRXUZKUZOP-BETUJISGSA-N,
ZINC34161210,
[(cis)-1-(phenylmethyl)-3,4-pyrrolidinediyl]dimethanol,
[(3S,4S)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-yl]methanol,
1256106-48-5,
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| Complexity | 192 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.141579g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 221.29g/mol |
| Monoisotopic Mass | 221.141579g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 43.7Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.7 |
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Certificate of Analysis
Lot Number