3-amino-4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 120069
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C(=O)(c1cc(c(OC(C)C)cc1)N)O
• Canonical SMILES: CC(Oc1ccc(cc1N)C(=O)O)C
• InChI: InChI=1S/C10H13NO3/c1-6(2)14-9-4-3-7(10(12)13)5-8(9)11/h3-6H,11H2,1-2H3,(H,12,13)
• InChIKey: YIAGHMRDAHWMKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 3-amino-4-isopropoxybenzoic acid
• Synonyms: 3-amino-4-isopropoxybenzoic acid; 3-amino-4-(propan-2-yloxy)benzoic acid

Database IDs

• MDL Number: MFCD12771614
• PubChem SID: 162214422
• PubChem CID: 37912732

CALCULATED PROPERTIES

• Molar Refractivity: 53.6452 cm^3
• Polarizability: 20.016632 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.0714397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8267338
• LogD (pH = 7.4): -0.90924656
• Log P: 1.2762333

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.04

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds