CAS No.1041864-02-1,5-Chloro-7H-pyrrolo[2,3-d]pyrimidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1041864-02-1
Name:	5-Chloro-7H-pyrrolo[2,3-d]pyrimidine

Formula:	C₆H₄ClN₃
Molecular Weight:	153.57
Synonyms:	5-Chloropyrrolo[2,3-d]pyrimidine;
Density:	1.532 g/cm³
PSA:	41.57000
LogP:	1.61130

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Specification

The IUPAC name of this chemical is 5-Chloro-7H-pyrrolo[2,3-d]pyrimidine. With the CAS registry number 1041864-02-1, it is also named as 5-Chloropyrrolo[2,3-d]pyrimidine. In addition, the molecular formula is C₆H₄ClN₃ and the molecular weight is 153.57. It should be stored in a cool and dry place.

Physical properties about this chemical are: (1)ACD/LogP: 1.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.658; (4)ACD/LogD (pH 7.4): 1.663; (5)ACD/BCF (pH 5.5): 10.688; (6)ACD/BCF (pH 7.4): 10.809; (7)ACD/KOC (pH 5.5): 189.058; (8)ACD/KOC (pH 7.4): 191.197; (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: 1.72; (14)Molar Refractivity: 39.606 cm³; (15)Molar Volume: 100.27 cm³; (16)Polarizability: 15.701 ×10^-24cm³; (17)Surface Tension: 74.795 dyne/cm; (18)Density: 1.532 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c2cncnc2[nH]1)Cl
(2)InChI: InChI=1/C6H4ClN3/c7-5-2-9-6-4(5)1-8-3-10-6/h1-3H,(H,8,9,10)
(3)InChIKey: LRBDMVYIUGZSKX-UHFFFAOYAA