(1R,2R)-2-amino-1-phenylpropane-1,3-diol

• ChemBase ID: 139954
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1ccc(cc1)[C@H]([C@@H](CO)N)O
• Canonical SMILES: OC[C@H]([C@@H](c1ccccc1)O)N
• InChI: InChI=1S/C9H13NO2/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8-9,11-12H,6,10H2/t8-,9-/m1/s1
• InChIKey: JUCGVCVPNPBJIG-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-amino-1-phenylpropane-1,3-diol
• IUPAC Traditional name: (1R,2R)-2-amino-1-phenylpropane-1,3-diol
• Synonyms: (1R,2R)-(-)-2-Amino-1-phenyl-1,3-propanediol; (1R,2R)-(-)-2-氨基-1-苯基-1,3-丙二醇

Database IDs

• CAS Number: 46032-98-8
• EC Number: 256-250-8
• MDL Number: MFCD00069617
• PubChem SID: 24854958; 162234200
• PubChem CID: 6452039

CALCULATED PROPERTIES

• Acid pKa: 13.787586
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.0153573
• LogD (pH = 7.4): -1.5908278
• Log P: -0.16165563
• Molar Refractivity: 46.4564 cm^3
• Polarizability: 18.610327 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-118 °C(lit.)
• Optical Rotation: [α]23/D -37°, c = 1 in 1 M HCl

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 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
• RID/ADR: UN 3259 8/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CH(OH)CH(NH2)CH2OH

DETAILS

Sigma Aldrich - 248886

Packaging
1, 5 g in glass bottle