4-hydroxy-3-(morpholin-4-ylmethyl)benzoic acid hydrate

• ChemBase ID: 136802
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: c1cc(c(cc1C(=O)O)CN1CCOCC1)O.O
• Canonical SMILES: OC(=O)c1ccc(c(c1)CN1CCOCC1)O.O
• InChI: InChI=1S/C12H15NO4.H2O/c14-11-2-1-9(12(15)16)7-10(11)8-13-3-5-17-6-4-13;/h1-2,7,14H,3-6,8H2,(H,15,16);1H2
• InChIKey: PVQPDPKXACNPBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-(morpholin-4-ylmethyl)benzoic acid hydrate
• IUPAC Traditional name: 4-hydroxy-3-(morpholin-4-ylmethyl)benzoic acid hydrate
• Synonyms: 4-Hydroxy-3-(morpholinomethyl)benzoic acid hydrate; 4-羟基-3-(吗啉代甲基)苯甲酸 水合物

Database IDs

• CAS Number: 143269-99-2
• MDL Number: MFCD00192218
• PubChem SID: 24864060; 162231071
• PubChem CID: 16212459

CALCULATED PROPERTIES

• Acid pKa: 3.832469
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4347706
• LogD (pH = 7.4): -1.8199985
• Log P: -1.4459714
• Molar Refractivity: 62.9123 cm^3
• Polarizability: 23.988375 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 °C (dec.)(lit.)

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: 90%
• Grade: technical grade
• Empirical Formula (Hill Notation): C12H15NO4 · xH2O

DETAILS

Sigma Aldrich - 385948

Packaging
100 g in glass bottle