(2R)-2-amino-3-(aminomethoxy)propanoic acid hydrate

• ChemBase ID: 295940
• Molecular Formular: C4H12N2O4
• Molecular Mass: 152.14908
• Monoisotopic Mass: 152.07970687
• SMILES: C([C@H](C(=O)O)N)OCN.O
• Canonical SMILES: N[C@@H](C(=O)O)COCN.O
• InChI: InChI=1S/C4H10N2O3.H2O/c5-2-9-1-3(6)4(7)8;/h3H,1-2,5-6H2,(H,7,8);1H2/t3-;/m1./s1
• InChIKey: ORQCTQPLSDTAFN-AENDTGMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(aminomethoxy)propanoic acid hydrate
• IUPAC Traditional name: (2R)-2-amino-3-(aminomethoxy)propanoic acid hydrate
• Synonyms: D-(-)-Asparagine monohydrate; D-(-)-天冬酰胺 单水合物

Database IDs

• CAS Number: 5794-24-1
• MDL Number: MFCD00149558
• Merck Index: 14837
• PubChem SID: 180681471
• PubChem CID: 73995076

CALCULATED PROPERTIES

• Acid pKa: 2.2195685
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.598004
• LogD (pH = 7.4): -4.9784684
• Log P: -4.246646
• Molar Refractivity: 29.5515 cm^3
• Polarizability: 12.460032 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274-276°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%