3-amino-2-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 28417
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(c(=O)c2c(nc1C)cccc2)N
• Canonical SMILES: Nn1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C9H9N3O/c1-6-11-8-5-3-2-4-7(8)9(13)12(6)10/h2-5H,10H2,1H3
• InChIKey: IQOUPYQSZBDNAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 3-amino-2-methylquinazolin-4-one
• Synonyms: 3-Amino-2-methyl-4(3H)quinazolinone; 3-amino-2-methyl-3,4-dihydroquinazolin-4-one; 3-Amino-2-methylquinazolin-4(3H)-one; 3-氨基-2-甲基-4(3H)-喹唑啉酮

Database IDs

• CAS Number: 1898-06-2
• MDL Number: MFCD00114253
• PubChem SID: 160991724; 24879493
• PubChem CID: 237591

CALCULATED PROPERTIES

• Molar Refractivity: 51.874 cm^3
• Polarizability: 18.251211 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47540113
• LogD (pH = 7.4): 0.47694507
• Log P: 0.4769648

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.)
• Hydrophobicity(logP): 0.995

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H9N3O

DETAILS

Sigma Aldrich - 555797

Packaging
25 g in glass bottle