(2S)-2-amino-3-[dihydroxy(2H3)phenyl]propanoic acid

• ChemBase ID: 138890
• Molecular Formular: C9H11NO4
• Molecular Mass: 197.18794
• Monoisotopic Mass: 197.06880784
• SMILES: c1cc(c(cc1C[C@@H](C(=O)O)N)O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(c(c1)O)O)N
• InChI: InChI=1S/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
• InChIKey: WTDRDQBEARUVNC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[dihydroxy(^2H₃)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[dihydroxy(^2H₃)phenyl]propanoic acid
• Synonyms: 3-(3,4-Dihydroxyphenyl-2,5,6-d3)-L-alanine; L-DOPA-(ring-d3); 3-(3,4-二羟基苯基-2,5,6-d3)-L-丙氨酸; L-DOPA-ring-d3

Database IDs

• CAS Number: 53587-29-4
• MDL Number: MFCD00075014
• PubChem SID: 24860180; 162233141
• PubChem CID: 6914094

CALCULATED PROPERTIES

• Acid pKa: 1.650697
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.7921518
• LogD (pH = 7.4): -1.8012933
• Log P: -1.7921815
• Molar Refractivity: 49.0781 cm^3
• Polarizability: 19.179058 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 292 °C (dec.)(lit.)
• Optical Rotation: [α]27/D -11.5°, c = 5 in 1 M HCl
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 200.15 by atom % calculation
• Linear Formula: (HO)2C6D3CH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 333786

Packaging
1 g in glass bottle
250 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.