| CAS Number | 1142223-08-2 |
| Catalog Number | AG000AV4(AGN-PC-0WAJJ5) |
| Chemical Name | Benzenepropanoic acid, beta-cyclopropyl-3-hydroxy-, methyl ester, (betas)- |
| IUPAC Name | methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate |
| InChI | InChI=1S/C13H16O3/c1-16-13(15)8-12(9-5-6-9)10-3-2-4-11(14)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3/t12-/m0/s1 |
| InChI Key | PXBFBXFVUPMAJK-LBPRGKRZSA-N |
| MDL Number | MFCD27956898 |
| Molecular Formula | C13H16O3 |
| Molecular Weight | 220.2643 |
| SMILES | O=C(OC)C[C@@H](C1CC1)C2=CC=CC(O)=C2 |
| Synonyms | 1142223-08-2,
(S)-Methyl 3-cyclopropyl-3-(3-hydroxyphenyl)propanoate,
methyl (3S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate,
Benzenepropanoic acid, beta-cyclopropyl-3-hydroxy-, Methyl ester, (betaS)-,
methyl (S)-3-cyclopropyl-3-(3-hydroxyphenyl)propanoate,
SCHEMBL2495215,
PXBFBXFVUPMAJK-LBPRGKRZSA-N,
MFCD27956898,
ZINC98213343,
AKOS025290714,
SB11048,
KS-0000048J,
AK170368,
AS-43165,
CS-0049278,
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| Complexity | 248 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 220.11g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 220.268g/mol |
| Monoisotopic Mass | 220.11g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number