2,2-dimethyl-2H-1,3-benzodioxol-5-amine hydrochloride

• ChemBase ID: 14937
• Molecular Formular: C9H12ClNO2
• Molecular Mass: 201.65008
• Monoisotopic Mass: 201.05565631
• SMILES: C1(Oc2c(O1)ccc(c2)N)(C)C.Cl
• Canonical SMILES: Nc1ccc2c(c1)OC(O2)(C)C.Cl
• InChI: InChI=1S/C9H11NO2.ClH/c1-9(2)11-7-4-3-6(10)5-8(7)12-9;/h3-5H,10H2,1-2H3;1H
• InChIKey: BAJJTAFSZXKUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-2H-1,3-benzodioxol-5-amine hydrochloride
• IUPAC Traditional name: 2,2-dimethyl-1,3-benzodioxol-5-amine hydrochloride
• Synonyms: 2,2-Dimethyl-benzo[1,3]dioxol-5-ylamine hydrochloride; 2,2-Dimethylbenzo[d][1,3]dioxol-5-amine hydrochloride; 2,2-dimethyl-1,3-benzodioxol-5-amine hydrochloride

Database IDs

• CAS Number: 75200-79-2
• MDL Number: MFCD06200886
• PubChem SID: 160978244
• PubChem CID: 2794789

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2124215
• LogD (pH = 7.4): 1.244721
• Log P: 1.2451489
• Molar Refractivity: 46.3894 cm^3
• Polarizability: 17.616112 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.0

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl