sodium (2R)-2-(cyclohexa-1,4-dien-1-yl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate

• ChemBase ID: 149637
• Molecular Formular: C13H16NNaO4
• Molecular Mass: 273.26021
• Monoisotopic Mass: 273.09770228
• SMILES: C/C(=C\C(=O)OC)/N[C@H](C1=CCC=CC1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)[C@@H](C1=CCC=CC1)N/C(=C/C(=O)OC)/C.[Na+]
• InChI: InChI=1S/C13H17NO4.Na/c1-9(8-11(15)18-2)14-12(13(16)17)10-6-4-3-5-7-10;/h3-4,7-8,12,14H,5-6H2,1-2H3,(H,16,17);/q;+1/p-1/t12-;/m1./s1
• InChIKey: XWVDGMIXJIIFTO-UTONKHPSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R)-2-(cyclohexa-1,4-dien-1-yl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
• IUPAC Traditional name: sodium (2R)-2-(cyclohexa-1,4-dien-1-yl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetate
• Synonyms: (R)-(+)-α-[(3-Methoxy-1-methyl-3-oxo-1-propenyl)amino]-1,4-cyclohexadiene-1-acetic acid sodium salt; (R)-(+)-α-[(3-甲氧基-1-甲基-3-氧代-1-丙烯基)氨基]-1,4-环己二烯-1-乙酸 钠盐

Database IDs

• CAS Number: 26774-89-0
• MDL Number: MFCD00196811
• PubChem SID: 24870750; 162243800
• PubChem CID: 5702583

CALCULATED PROPERTIES

• Acid pKa: 4.4239783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.05225698
• LogD (pH = 7.4): -1.7457061
• Log P: 0.8985376
• Molar Refractivity: 80.591 cm^3
• Polarizability: 25.555563 Å^3
• Polar Surface Area: 78.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 °C (dec.)(lit.)
• Optical Rotation: [α]20/D +83°, c = 1 in H2O

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H16NNaO4

DETAILS

Sigma Aldrich - 471631

Packaging
1, 10 g in glass bottle