methyl D-alaninate

HCID 89020

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Basic information

CAS: 21705-13-5
Standard SMILES: COC(=O)[C@@H](C)N
InChIKey: DWKPPFQULDPWHX-GSVOUGTGSA-N
Molecular formula: C4H9NO2
Average molar mass: 103.12 g/mol
Monoisotopic mass: 103.06332853

Names & identifiers

Preferred name: methyl D-alaninate
IUPAC: methyl (2R)-2-aminopropanoate
English name: methyl D-alaninate
Molecular formula: C4H9NO2
Molecular weight: 103.12

Names & synonyms

Methyl D-alaninate21705-13-5EINECS 244-537-0RefChem:157834244-537-0methyl (2R)-2-aminopropanoateD-ALANINE METHYL ESTER(r)-methyl 2-aminopropanoateD-Ala-OMed-alanine methylesterSCHEMBL104803SCHEMBL6952653

Show more names

D-Alanine methyl(R)-2-Aminopropionic acid methyl ester(2R)-2-Aminopropanoic acid methyl ester

DWKPPFQULDPWHX-GSVOUGTGSA-NDTXSID401315888SBB045257AKOS000272861(R)-2-amino-propionic acid methyl esterNS00015185EN300-93456

Database identifiers

CAS: 21705-13-5
PubChem CID: 89020
DTXSID: DTXSID401315888
EC Number: 244-537-0
Nikkaji: J215.915E

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 7
Formal charge: 0
Complexity: 72.1

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 76 · 76-78 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
Boiling point: 101.5 · 101.5±13.0 °C(Predicted)
Density: 1.01 · 1.010±0.06 g/cm3(Predicted)
pka: 7.87 · 7.87±0.29(Predicted)