1,3-dimethyl 2-{[(tert-butoxy)carbonyl]amino}propanedioate

• ChemBase ID: 152302
• Molecular Formular: C10H17NO6
• Molecular Mass: 247.24508
• Monoisotopic Mass: 247.10558727
• SMILES: CC(C)(C)OC(=O)NC(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO6/c1-10(2,3)17-9(14)11-6(7(12)15-4)8(13)16-5/h6H,1-5H3,(H,11,14)
• InChIKey: UIQVFHUDWIETEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-{[(tert-butoxy)carbonyl]amino}propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[(tert-butoxycarbonyl)amino]propanedioate
• Synonyms: (Boc-amino)malonic acid dimethyl ester; Dimethyl (Boc-amino)malonate; (Boc-氨基)丙二酸二甲基酯; N-Boc-氨基丙二酸二甲酯

Database IDs

• CAS Number: 61172-70-1
• MDL Number: MFCD00800272
• Beilstein Number: 2380322
• PubChem SID: 24849266; 162246447
• PubChem CID: 4137603

CALCULATED PROPERTIES

• Acid pKa: 9.223958
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0973127
• LogD (pH = 7.4): 1.0909343
• Log P: 0.63072795
• Molar Refractivity: 56.3947 cm^3
• Polarizability: 22.780203 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 125 °C; 257 °F
• Density: 1.148 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.444

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (HPLC)
• Linear Formula: (CH3)3COCONHCH(COOCH3)2

DETAILS

Sigma Aldrich - 15288

Packaging
1, 5 mL in glass bottle