(2R)-2-amino-2-methyl-3-phenylpropanoic acid

• ChemBase ID: 104349
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: CC(N)(Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1ccccc1)(N)C
• InChI: InChI=1S/C10H13NO2/c1-10(11,9(12)13)7-8-5-3-2-4-6-8/h2-6H,7,11H2,1H3,(H,12,13)
• InChIKey: HYOWVAAEQCNGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-methyl-3-phenylpropanoic acid; (2S)-2-amino-2-methyl-3-phenylpropanoic acid; 2-amino-2-methyl-3-phenylpropanoic acid
• IUPAC Traditional name: (2R)-2-amino-2-methyl-3-phenylpropanoic acid; (2S)-2-amino-2-methyl-3-phenylpropanoic acid; 2-amino-2-methyl-3-phenylpropanoic acid
• Synonyms: α-Me-D-Phe-OH; (R)-(+)-2-Amino-2-methyl-3-phenylpropionic acid; α-Methyl-D-phenylalanine; α-Me-Phe-OH; (S)-(-)-2-Amino-2-methyl-3-phenylpropionic acid; α-Methyl-L-phenylalanine; (±)-2-Amino-2-methyl-3-phenylpropionic acid; α-Methyl-DL-phenylalanine; alpha-Methyl-DL-phenylalanine; α-METHYL-DL-PHENYLALANINE; (R)-(+)-2-氨基-2-甲基-3-苯基丙酸; α-甲基-D-苯丙氨酸; (S)-(-)-2-氨基-2-甲基-3-苯基丙酸; α-甲基-L-苯丙氨酸; (±)-2-氨基-2-甲基-3-苯基丙酸; α-甲基-DL-苯丙氨酸

Database IDs

• CAS Number: 23239-35-2; 1132-26-9; 17350-84-4
• MDL Number: MFCD00010512; MFCD00145244; MFCD00153491
• Beilstein Number: 2803960; 5254151; 4668990
• PubChem SID: 162091526; 24857247
• PubChem CID: 108055

CALCULATED PROPERTIES

• Acid pKa: 2.5040956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.75212145
• LogD (pH = 7.4): -0.75383484
• Log P: -0.75192994
• Molar Refractivity: 49.8296 cm^3
• Polarizability: 19.727808 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 293-294 °C (dec.)(lit.); 293-294°C (decomposes); 293-294°C dec.; 293-297 °C (dec.)

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 22-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC); ≥97.5% (HPLC); ≥98.0% (HPLC); 98%
• Grade: purum
• Optical Purity: ee: ≥98.0% (HPLC)
• Linear Formula: C6H5CH2C(CH3)(NH2)CO2H
• Empirical Formula (Hill Notation): C10H13NO2

DETAILS

MP Biomedicals - 02155626

Crystalline

Sigma Aldrich - 690694

Packaging
100, 500 mg in glass bottle

Sigma Aldrich - 690791

Packaging
250 mg in glass bottle

Sigma Aldrich - 286656

Packaging
1 g in glass bottle