4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol

• ChemBase ID: 51042
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n12nc(cc1CNCCC2)CO
• Canonical SMILES: OCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C8H13N3O/c12-6-7-4-8-5-9-2-1-3-11(8)10-7/h4,9,12H,1-3,5-6H2
• InChIKey: OMXZUACVERIOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
• IUPAC Traditional name: 4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol
• Synonyms: 5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethanol; 5,6,7,8-Tetrahydro-4H-pyrazolo[1,5-a][1,4]-diazepin-2-ylmethanol; (5,6,7,8-Tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methanol; 2-(Hydroxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine 95+%

Database IDs

• CAS Number: 1221792-15-9
• MDL Number: MFCD14584770
• PubChem SID: 162055805
• PubChem CID: 49757491

CALCULATED PROPERTIES

• Acid pKa: 14.035059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7949908
• LogD (pH = 7.4): -2.1608663
• Log P: -0.9179872
• Molar Refractivity: 57.277 cm^3
• Polarizability: 17.682056 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 °C; 122°C

Safety Information

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

Product Information

• Purity: >95%