(2R)-2-amino-3-carbamoylpropanoic acid hydrate

• ChemBase ID: 70368
• Molecular Formular: C4H10N2O4
• Molecular Mass: 150.1332
• Monoisotopic Mass: 150.06405681
• SMILES: C(=O)([C@@H](CC(=O)N)N)O.O
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)N.O
• InChI: InChI=1S/C4H8N2O3.H2O/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H2,6,7)(H,8,9);1H2/t2-;/m1./s1
• InChIKey: RBMGJIZCEWRQES-HSHFZTNMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-carbamoylpropanoic acid hydrate
• IUPAC Traditional name: D-asparagine hydrate
• Synonyms: (R)-2,4-Diamino-4-oxobutanoic acid hydrate; D-alpha-Aminosuccinamic Acid; (R)-(-)-2-Aminosuccinamic acid; (R)-2-Aminosuccinic acid 4-amide; (D)-Aspartic acid 4-amide; D-ASPARAGINE MONOHYDRATE; D-Asparagine monohydrate; L-Asparagine monohydrate; (R)-(-)-2-氨基琥珀酰胺酸; (R)-2-氨基琥珀酸-4-酰胺; (D)-天冬氨酸-4-酰胺; D-天冬酰胺 一水合物

Database IDs

• CAS Number: 5794-13-8; 5794-24-1
• EC Number: 218-163-3
• MDL Number: MFCD00149558; MFCD00151038
• Beilstein Number: 1723526
• PubChem SID: 24891320; 162036088; 24847040
• PubChem CID: 16211197

CALCULATED PROPERTIES

• Acid pKa: 1.9985391
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2879124
• LogD (pH = 7.4): -4.3236184
• Log P: -4.287831
• Molar Refractivity: 28.3549 cm^3
• Polarizability: 11.510928 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-235°C; 275 °C (dec.)(lit.); 275°C
• Optical Rotation: [α]20/D -27°, c = 1 in 1 M HCl; [α]20/D -30.5±1°, c = 5% in 5 M HCl

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• German water hazard class: 1
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99% (TLC); ≥99.0% (NT); 95+%; 98%; 99%
• Grade: puriss.
• Linear Formula: NH2COCH2CH(NH2)COOH · H2O

DETAILS

MP Biomedicals - 02100785

Monohydrate
Crystalline

Sigma Aldrich - A8131

包装
25 g in poly bottle