| CAS Number | 17720-12-6 |
| Catalog Number | AG00AYNN(AGN-PC-0O50PQ) |
| Chemical Name | D-Histidine methyl ester |
| IUPAC Name | methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate |
| InChI | InChI=1S/C7H11N3O2/c1-12-7(11)6(8)2-5-3-9-4-10-5/h3-4,6H,2,8H2,1H3,(H,9,10)/t6-/m1/s1 |
| InChI Key | BXRMEWOQUXOLDH-ZCFIWIBFSA-N |
| MDL Number | MFCD13176335 |
| Molecular Formula | C7H11N3O2 |
| Molecular Weight | 169.1811 |
| SMILES | COC([C@@H](CC1N=CNC=1)N)=O |
| Synonyms | D-histidine methyl ester,
17720-12-6,
H-D-His-OMe 2 HCl,
D-Histidinemethyl ester,
H-D-His-OMe2HC,
AC1LELX5,
(R)-Methyl 2-amino-3-(1H-imidazol-4-yl)propanoate,
D-Histidine, methyl ester,
methyl (2R)-2-amino-3-(1H-imidazol-5-yl)propanoate,
SCHEMBL3846863,
CHEMBL1229087,
BXRMEWOQUXOLDH-ZCFIWIBFSA-N,
ZINC5888214,
AKOS026671038,
MCULE-1504920942,
Methyl L-histidinate,
CID688359,
Methyl 2-amino-3-(1H-imidazol-4-yl)propanoate,
4467-54-3,
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| Complexity | 163 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.085g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.184g/mol |
| Monoisotopic Mass | 169.085g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 81A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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