CAS No.115093-90-8,4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	115093-90-8
Name:	4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine
Article Data:	19

Formula:	C₆H₃Cl₂N₃
Molecular Weight:	188.016
Synonyms:	1H-Pyrrolo[2,3-d]pyrimidine,4,5-dichloro- (9CI);4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine;
Density:	1.675 g/cm³
Melting Point:	290 °C
Boiling Point:	361.101 °C at 760 mmHg
Flash Point:	203.556 °C
PSA:	41.57000
LogP:	2.26470

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Specification

The systematic name of 4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine is 4,5-dichloro-7H-pyrrolo[2,3-d]pyrimidine. With the CAS registry number 115093-90-8, it is also named as 7H-Pyrrolo[2,3-d]pyrimidine,4,5-dichloro-. The product's category is Chiral Chemicals. In addition, its molecular formula is C₆H₃Cl₂N₃ and molecular weight is 188.01.

The other characteristics of 4,5-Dichloro-7H-pyrrolo[2,3-d]pyrimidine can be summarized as: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 50; (8)ACD/KOC (pH 7.4): 50; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 41.57 Å²; (13)Index of Refraction: 1.724; (14)Molar Refractivity: 44.501 cm³; (15)Molar Volume: 112.221 cm³; (16)Polarizability: 17.642×10^-24cm³; (17)Surface Tension: 75.454 dyne/cm; (18)Density: 1.675 g/cm³; (19)Flash Point: 203.556 °C; (20)Enthalpy of Vaporization: 58.299 kJ/mol; (21)Boiling Point: 361.101 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Clc1ncnc2c1c(Cl)cn2
(2)InChI: InChI=1/C6H3Cl2N3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
(3)InChIKey: VFTPONHUNNOSKG-UHFFFAOYAX
(4)Std. InChI: InChI=1S/C6H3Cl2N3/c7-3-1-9-6-4(3)5(8)10-2-11-6/h1-2H,(H,9,10,11)
(5)Std. InChIKey: VFTPONHUNNOSKG-UHFFFAOYSA-N