2-{5-methyl-10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-4-yl}acetic acid hydrochloride

• ChemBase ID: 31982
• Molecular Formular: C12H13ClN2O4
• Molecular Mass: 284.69562
• Monoisotopic Mass: 284.05638459
• SMILES: n1(c(nc2c1cc1c(c2)OCCO1)C)CC(=O)O.Cl
• Canonical SMILES: OC(=O)Cn1c(C)nc2c1cc1OCCOc1c2.Cl
• InChI: InChI=1S/C12H12N2O4.ClH/c1-7-13-8-4-10-11(18-3-2-17-10)5-9(8)14(7)6-12(15)16;/h4-5H,2-3,6H2,1H3,(H,15,16);1H
• InChIKey: NMMZJOJUPWZHBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-methyl-10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-4-yl}acetic acid hydrochloride
• IUPAC Traditional name: {5-methyl-10,13-dioxa-4,6-diazatricyclo[7.4.0.0^{3,7}]trideca-1(9),2,5,7-tetraen-4-yl}acetic acid hydrochloride
• Synonyms: (2-Methyl-6,7-dihydro-5,8-dioxa-1,3-diaza-cyclopen ta[b]naphthalen-1-yl)-acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11506644
• PubChem SID: 160995289
• PubChem CID: 46736567

CALCULATED PROPERTIES

• Acid pKa: 3.4254577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0679771
• LogD (pH = 7.4): -1.6182634
• Log P: -1.0528734
• Molar Refractivity: 61.3479 cm^3
• Polarizability: 24.93472 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false