2-hydroxybenzoic acid; 6,7-dimethoxy-1,3,3-trimethyl-3,4-dihydroisoquinoline

• ChemBase ID: 182662
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: N1=C(c2c(cc(c(c2)OC)OC)CC1(C)C)C.c1(C(=O)O)c(O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1O.COc1cc2CC(C)(C)N=C(c2cc1OC)C
• InChI: InChI=1S/C14H19NO2.C7H6O3/c1-9-11-7-13(17-5)12(16-4)6-10(11)8-14(2,3)15-9;8-6-4-2-1-3-5(6)7(9)10/h6-7H,8H2,1-5H3;1-4,8H,(H,9,10)
• InChIKey: YHASVEVSRPXSJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybenzoic acid; 6,7-dimethoxy-1,3,3-trimethyl-3,4-dihydroisoquinoline
• IUPAC Traditional name: 6,7-dimethoxy-1,3,3-trimethyl-4H-isoquinoline; salicylic

Database IDs

• PubChem SID: 164238572
• PubChem CID: 16395500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.710001
• LogD (pH = 7.4): 2.178054
• Log P: 2.1889286
• Molar Refractivity: 68.7076 cm^3
• Polarizability: 26.319761 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2-hydroxybenzoic acid
• Classification: Derivatives & analogs of Natural Compounds