(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methanamine hydrate dihydrochloride

• ChemBase ID: 144302
• Molecular Formular: C10H19Cl2N3O
• Molecular Mass: 268.18336
• Monoisotopic Mass: 267.0905176
• SMILES: Cc1c2c(nc(n1)CN)CCCC2.O.Cl.Cl
• Canonical SMILES: NCc1nc2CCCCc2c(n1)C.O.Cl.Cl
• InChI: InChI=1S/C10H15N3.2ClH.H2O/c1-7-8-4-2-3-5-9(8)13-10(6-11)12-7;;;/h2-6,11H2,1H3;2*1H;1H2
• InChIKey: YBPIARULJZSMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methanamine hydrate dihydrochloride
• IUPAC Traditional name: (4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methanamine hydrate dihydrochloride
• Synonyms: 1-(4-Methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methanamine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD13193818
• PubChem SID: 162238517
• PubChem CID: 53398929

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0736412
• LogD (pH = 7.4): 0.6266777
• Log P: 1.145267
• Molar Refractivity: 52.3563 cm^3
• Polarizability: 20.148714 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H19Cl2N3O

DETAILS

Sigma Aldrich - CBR00984

Analysis Note
may contain up to 2 eq water
Other Notes
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Legal Information
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