(2S)-2-amino-3-phenylpropan-1-ol; formaldehyde

• ChemBase ID: 298102
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: C=O.c1ccc(cc1)C[C@@H](CO)N
• Canonical SMILES: OC[C@H](Cc1ccccc1)N.O=C
• InChI: InChI=1S/C9H13NO.CH2O/c10-9(7-11)6-8-4-2-1-3-5-8;1-2/h1-5,9,11H,6-7,10H2;1H2/t9-;/m0./s1
• InChIKey: BMIQDYBJODFOQU-FVGYRXGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 58577-87-0
• MDL Number: MFCD00235943
• PubChem SID: 180683633
• PubChem CID: 73995345

CALCULATED PROPERTIES

• Acid pKa: 15.116403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.221748
• LogD (pH = 7.4): -1.2180183
• Log P: 0.7573405
• Molar Refractivity: 45.2489 cm^3
• Polarizability: 17.932344 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310

Product Information

• Purity: 98+%