4-Amino-7H-pyrrolo[2,3-d]pyrimidine supplier

Name
4-Amino-7H-pyrrolo[2,3-d]pyrimidine
EINECS
CAS No. 1500-85-2
Article Data1
CAS DataBase
Density 1.48 g/cm³
Solubility
Melting Point 257-262℃
Formula C₆H₆N₄
Boiling Point 399.8 °C at 760 mmHg
Molecular Weight 134.14
Flash Point 224.4 °C
Transport Information
Appearance
Safety 45
Risk Codes 25
Molecular Structure
Hazard Symbols T
Synonyms 1H-Pyrrolo[2,3-d]pyrimidin-4-amine(9CI);1H-Pyrrolo[2,3-d]pyrimidine, 4-amino- (7CI);7H-Pyrrolo[2,3-d]pyrimidine, 4-amino- (6CI,8CI);4-Aminopyrrolo[2,3-d]pyrimidine;7-Deazaadenine;7H-Pyrrolo[2,3-d]pyrimidin-4-amine;
PSA 67.59000
LogP 1.12130

4-Amino-7H-pyrrolo[2,3-d]pyrimidine Specification

The IUPAC name of 7-Deazaadenine is 7H-pyrrolo[2,3-d]pyrimidin-4-amine. With the CAS registry number 1500-85-2, it is also named as 4-Aminopyrrolo(2,3-d)pyrimidine. The product's categories are Pyrimidine; Heterocycles Series; Amines; Fused Ring Systems. In addition, its molecular formula is C₆H₆N₄ and molecular weight is 134.14.

The other characteristics of 7-Deazaadenine can be summarized as: (1)ACD/LogP: -0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.59; (4)ACD/LogD (pH 7.4): -0.28; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.22; (8)ACD/KOC (pH 7.4): 16.72; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 33.95 Å²; (13)Index of Refraction: 1.806; (14)Molar Refractivity: 38.94 cm³; (15)Molar Volume: 90.5 cm³; (16)Polarizability: 15.43×10^-24cm³; (17)Surface Tension: 97.7 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 224.4 °C; (20)Enthalpy of Vaporization: 65.06 kJ/mol; (21)Boiling Point: 399.8 °C at 760 mmHg; (22)Vapour Pressure: 1.33E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: n1c(c2c(nc1)ncc2)N
(2)InChI: InChI=1/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)
(3)InChIKey: PEHVGBZKEYRQSX-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H6N4/c7-5-4-1-2-8-6(4)10-3-9-5/h1-3H,(H3,7,8,9,10)
(5)Std. InChIKey: PEHVGBZKEYRQSX-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	300mg/kg (300mg/kg)		Gann. Japanese Journal of Cancer Research. Vol. 56, Pg. 219, 1965.

Product Name

4-Amino-7H-pyrrolo[2,3-d]pyrimidine

4-Amino-7H-pyrrolo[2,3-d]pyrimidine Specification

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