2-amino-3-carbamoylpropanoic acid hydrate

• ChemBase ID: 85711
• Molecular Formular: C4H10N2O4
• Molecular Mass: 150.1332
• Monoisotopic Mass: 150.06405681
• SMILES: O=C(C(CC(=O)N)N)O.O
• Canonical SMILES: NC(=O)CC(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
• InChIKey: RBMGJIZCEWRQES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-carbamoylpropanoic acid hydrate
• IUPAC Traditional name: asparagin hydrate
• Synonyms: DL-2-Aminosuccinamic acid monohydrate; H-DL-Asn.H_2O; 2-amino-3-carbamoylpropanoic acid hydrate; (±)-2-Aminosuccinic acid 4-amide; DL-Aspartic acid 4-amide; DL-Asparagine hydrate; 2,4-diamino-4-oxobutanoic acid hydrate; (±)-2-Aminosuccinic acid 4-amide, DL-Aspartic acid 4-amide; DL-ASPARAGINE MONOHYDRATE; DL-Asparagine monohydrate; DL-天门冬素一水化合物; (±)-2-氨基琥珀酸-4-酰胺; DL-天冬氨酸-4-酰胺; DL-天冬酰胺 一水合物

Database IDs

• CAS Number: 69833-18-7; 3130-87-8
• EC Number: 221-521-1
• MDL Number: MFCD00151039
• Beilstein Number: 6234992; 1723525
• PubChem SID: 162072827; 24891217; 24847042
• PubChem CID: 522362

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: 219 - 220°C; 220 °C (dec.)(lit.); 220°C; ca 220°C dec.
• Hydrophobicity(logP): 0.0

Safety Information

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

Product Information

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

DETAILS

MP Biomedicals - 02100788

Monohydrate
Crystalline
Purity: 99%

Sigma Aldrich - 11180

Packaging
100, 500 g in glass bottle