2-(2-amino-6-chloro-9H-purin-9-yl)acetic acid

• ChemBase ID: 147858
• Molecular Formular: C7H6ClN5O2
• Molecular Mass: 227.60784
• Monoisotopic Mass: 227.02100214
• SMILES: c1nc2c(n1CC(=O)O)nc(nc2Cl)N
• Canonical SMILES: OC(=O)Cn1cnc2c1nc(N)nc2Cl
• InChI: InChI=1S/C7H6ClN5O2/c8-5-4-6(12-7(9)11-5)13(2-10-4)1-3(14)15/h2H,1H2,(H,14,15)(H2,9,11,12)
• InChIKey: LRZBBTTUKFVUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-6-chloro-9H-purin-9-yl)acetic acid
• IUPAC Traditional name: (2-amino-6-chloropurin-9-yl)acetic acid
• Synonyms: 2-Amino-6-chloro-9H-purine-9-acetic acid; 2-氨基-6-氯-9H-嘌呤-9-乙酸

Database IDs

• CAS Number: 149376-70-5
• MDL Number: MFCD01321350
• PubChem SID: 24871523; 162242040
• PubChem CID: 4192833

CALCULATED PROPERTIES

• Acid pKa: 3.1849368
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2151897
• LogD (pH = 7.4): -3.369393
• Log P: 0.07919699
• Molar Refractivity: 53.0792 cm^3
• Polarizability: 19.697704 Å^3
• Polar Surface Area: 106.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C7H6ClN5O2

DETAILS

Sigma Aldrich - 478563

Packaging
1 g in glass bottle