(2R)-2-amino-3-(benzyloxy)propan-1-ol

• ChemBase ID: 88450
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: O(C[C@H](N)CO)Cc1ccccc1
• Canonical SMILES: OC[C@H](COCc1ccccc1)N
• InChI: InChI=1S/C10H15NO2/c11-10(6-12)8-13-7-9-4-2-1-3-5-9/h1-5,10,12H,6-8,11H2/t10-/m1/s1
• InChIKey: ZJUOMDNENVWMPL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(benzyloxy)propan-1-ol
• IUPAC Traditional name: (2R)-2-amino-3-(benzyloxy)propan-1-ol
• Synonyms: (R)-(+)-2-Amino-3-benzyloxy-1-propanol; (2S)-2-Amino-3-(benzyloxy)propan-1-ol; (R)-(+)-2-氨基-3-苄氧基-1-丙醇

Database IDs

• CAS Number: 58577-87-0; 58577-88-1
• MDL Number: MFCD00235943
• PubChem SID: 162075405; 24870927
• PubChem CID: 14118408

CALCULATED PROPERTIES

• Acid pKa: 15.053383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.511566
• LogD (pH = 7.4): -1.2860386
• Log P: 0.42170382
• Molar Refractivity: 51.5374 cm^3
• Polarizability: 20.526318 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-37 °C(lit.)
• Boiling Point: 307 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]20/D +4°, c = 1 in methylene chloride

Safety Information

• Storage Warning: Corrosive/Air Sensitive/Store under Argon
• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2OCH2CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 473758

Packaging
1 g in glass bottle