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Name
TERT-BUTYL 2,4-DICHLORO-5H-PYRROLO[3,4-D]PYRIMIDINE-6(7H)-CARBOXYLATE
- EINECS 1533716-785-6
- CAS No. 903129-71-5
- Article Data2
- CAS DataBase
- Density 1.401 g/cm3
- Solubility
- Melting Point
- Formula C11H13Cl2N3O2
- Boiling Point 405.8 °C at 760 mmHg
- Molecular Weight 290.149
- Flash Point 199.2 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms 2,4-Dichloro-6,7-dihydro-6-Boc-5H-pyrrolo[3,4-d]pyrimidine;
- PSA 55.32000
- LogP 2.97200
tert-Butyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate Specification
The IUPAC name of tert-Butyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate is tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate. With the CAS registry number 903129-71-5, it is also named as 2,4-Dichloro-6,7-dihydro-6-Boc-5H-pyrrolo[3,4-d]pyrimidine. The product's category is Chiral Chemicals. In addition, its molecular formula is C11H13Cl2N3O2 and molecular weight is 290.15.
The other characteristics of tert-Butyl 2,4-dichloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate can be summarized as: (1)ACD/LogP: 1.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): 1.38; (5)ACD/BCF (pH 5.5): 6.6; (6)ACD/BCF (pH 7.4): 6.6; (7)ACD/KOC (pH 5.5): 134.3; (8)ACD/KOC (pH 7.4): 134.3; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.32 Å2; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 68.16 cm3; (15)Molar Volume: 207.1 cm3; (16)Polarizability: 27.02×10-24cm3; (17)Surface Tension: 55.8 dyne/cm; (18)Density: 1.4 g/cm3; (19)Flash Point: 199.2 °C; (20)Enthalpy of Vaporization: 65.75 kJ/mol; (21)Boiling Point: 405.8 °C at 760 mmHg; (22)Vapour Pressure: 8.53E-07 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)OC(=O)N1Cc2c(Cl)nc(Cl)nc2C1
(2)InChI: InChI=1/C11H13Cl2N3O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3
(3)InChIKey: WUYSMOCOXBLFKK-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C11H13Cl2N3O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3
(5)Std. InChIKey: WUYSMOCOXBLFKK-UHFFFAOYSA-N
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