(2R)-2-amino-3-(phenylselanyl)propanoic acid

• ChemBase ID: 156514
• Molecular Formular: C9H11NO2Se
• Molecular Mass: 244.14914
• Monoisotopic Mass: 244.9954996
• SMILES: c1ccc(cc1)[Se]C[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)C[Se]c1ccccc1
• InChI: InChI=1S/C9H11NO2Se/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: PFLVUZBNZZOUSS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(phenylselanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(phenylselanyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(phenylseleno)propionic acid; Se-Phenyl-L-selenocysteine; (R)-2-氨基-3-(苯硒基)丙酸; 硒-苯基-L-硒代半胱氨酸

Database IDs

• CAS Number: 71128-82-0
• MDL Number: MFCD03791083
• Beilstein Number: 7530362
• PubChem SID: 162250651
• PubChem CID: 9834704

CALCULATED PROPERTIES

• Acid pKa: 1.5349774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1368163
• LogD (pH = 7.4): -2.1757047
• Log P: -2.1365333
• Molar Refractivity: 58.1212 cm^3
• Polarizability: 17.846338 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3283
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/25-33-50/53
• Safety Statements: 20/21-28-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H331-H373-H410
• GHS Precautionary statements: P261-P273-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 3283 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: produced by Wacker
• Optical Purity: ee: >99% (due to stereospecific enzymatic synthesis)
• Empirical Formula (Hill Notation): C9H11NO2Se