2-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 54623
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: n1c(c2c(nc1Cl)CCC2)N
• Canonical SMILES: Clc1nc(N)c2c(n1)CCC2
• InChI: InChI=1S/C7H8ClN3/c8-7-10-5-3-1-2-4(5)6(9)11-7/h1-3H2,(H2,9,10,11)
• InChIKey: FLSZZRQYAPQBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: 2-chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: 2-Chloro-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine; 2-Chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine; 4-Amino-2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine 95+%

Database IDs

• CAS Number: 76780-97-7
• MDL Number: MFCD18651772
• PubChem SID: 162059386
• PubChem CID: 10241226

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6039765
• LogD (pH = 7.4): 1.6054007
• Log P: 1.6054189
• Molar Refractivity: 45.6922 cm^3
• Polarizability: 16.35296 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 267 °C; 265-267°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%