(1S,2S)-2-amino-3-methoxy-1-phenylpropan-1-ol

• ChemBase ID: 149358
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: COC[C@@H]([C@H](c1ccccc1)O)N
• Canonical SMILES: COC[C@@H]([C@H](c1ccccc1)O)N
• InChI: InChI=1S/C10H15NO2/c1-13-7-9(11)10(12)8-5-3-2-4-6-8/h2-6,9-10,12H,7,11H2,1H3/t9-,10-/m0/s1
• InChIKey: SNTCCWUWWYWRLN-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-3-methoxy-1-phenylpropan-1-ol
• IUPAC Traditional name: (1S,2S)-2-amino-3-methoxy-1-phenylpropan-1-ol
• Synonyms: (1S,2S)-(+)-2-Amino-3-methoxy-1-phenyl-1-propanol; (1S,2S)-(+)-2-氨基-3-甲氧基-1-苯基-1-丙醇

Database IDs

• CAS Number: 51594-34-4
• MDL Number: MFCD00012395
• PubChem SID: 162243525; 24859023
• PubChem CID: 5324726

CALCULATED PROPERTIES

• Acid pKa: 13.812649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3326302
• LogD (pH = 7.4): -0.8464487
• Log P: 0.48147088
• Molar Refractivity: 51.2076 cm^3
• Polarizability: 20.52565 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Optical Rotation: [α]18/D +25°, c = 10.6 in chloroform

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: CH3OCH2CH(NH2)CH(C6H5)OH

DETAILS

Sigma Aldrich - 316520

Packaging
1 g in glass bottle