7H-pyrrolo[2,3-d]pyrimidin-4-amine

• ChemBase ID: 53141
• Molecular Formular: C6H6N4
• Molecular Mass: 134.13864
• Monoisotopic Mass: 134.05924621
• SMILES: n1cnc2c(c1N)cc[nH]2
• Canonical SMILES: Nc1ncnc2c1cc[nH]2
• InChI: InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)
• InChIKey: PEHVGBZKEYRQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-pyrrolo[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 7-deazaadenine
• Synonyms: 7H-Pyrrolo[2,3-d]pyrimidin-4-amine; 4-Amino-7H-pyrrolo[2,3-d]pyrimidine; 6-Amino-7-deazapurine; 7H-Pyrrolo[2,3-d]pyrimidin-4-amine; 4-Amino-7H-pyrrolo[2,3-d]pyrimidine; 4-氨基-7H-吡咯并[2,3-d]嘧啶; 6-氨基-7-氮杂嘌呤

Database IDs

• CAS Number: 1500-85-2
• MDL Number: MFCD01686848
• PubChem SID: 162057904
• PubChem CID: 5359620

CALCULATED PROPERTIES

• Acid pKa: 13.624019
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3655933
• LogD (pH = 7.4): -0.018034376
• Log P: 0.28149107
• Molar Refractivity: 38.7753 cm^3
• Polarizability: 14.218128 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 257-262 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: UY8850000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 25
• Safety Statements: 45
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6N4

DETAILS

Sigma Aldrich - 722332

Packaging
1 g in glass bottle