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34661-75-1

Basic Information
CAS No.: 34661-75-1
Name: 6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil
Article Data: 5
Molecular Structure:
Molecular Structure of 34661-75-1 (6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil)
Formula: C20H29N5O3
Molecular Weight: 387.482
Synonyms: B 66256;BKU;Ebrantil;Eupressyl;Mediatensyl;NSC 310405;Uraprene;Uropidil;
EINECS: 252-130-4
Density: 1.26 g/cm3
Melting Point: 156-158°
Boiling Point: 549 °C at 760 mmHg
Flash Point: 285.8 °C
Hazard Symbols: Xn
Risk Codes: 22-36/37/38
Safety: 26
PSA: 71.74000
LogP: 1.59470
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  • C20H29N5O3   6-[[3-[4-(2-Methoxyphenyl)-1-piperazinyl]propyl]amino]-1,3-dimethyluracil   34661-75-1

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Specification

The Urapidil, with the CAS registry number 34661-75-1, is also known as 6-({3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl}amino)-1,3-dimethylpyrimidine-2,4(1H,3H)-dione. It belongs to the product category of API's. Its EINECS registry number is 252-130-4. This chemical's molecular formula is C20H29N5O3 and molecular weight is 387.48. What's more, its IUPAC name is called 6-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione. It is a sympatholytic antihypertensive drug.

Physical properties about Urapidil are: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.92; (4)ACD/LogD (pH 7.4): 0.18; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 3.28; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 59.57 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 108.32 cm3; (15)Molar Volume: 307.4 cm3; (16)Surface Tension: 58.9 dyne/cm; (17)Density: 1.26 g/cm3; (18)Flash Point: 285.8 °C; (19)Enthalpy of Vaporization: 82.87 kJ/mol; (20)Boiling Point: 549 °C at 760 mmHg; (21)Vapour Pressure: 4.22E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\C=C(/N(C(=O)N1C)C)NCCCN3CCN(c2ccccc2OC)CC3
(2) InChI: InChI=1S/C20H29N5O3/c1-22-18(15-19(26)23(2)20(22)27)21-9-6-10-24-11-13-25(14-12-24)16-7-4-5-8-17(16)28-3/h4-5,7-8,15,21H,6,9-14H2,1-3H3
(3) InChIKey: ICMGLRUYEQNHPF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LD50 oral 357mg/kg (357mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.
mouse LD50 intraperitoneal 327mg/kg (327mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.
mouse LD50 intravenous 203mg/kg (203mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.
mouse LD50 oral 508mg/kg (508mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.
mouse LD50 subcutaneous 1847mg/kg (1847mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.
rat LD50 intraperitoneal 314mg/kg (314mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.
rat LD50 intravenous 140mg/kg (140mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1919, 1977.
rat LD50 oral 520mg/kg (520mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1919, 1977.
rat LD50 subcutaneous 2192mg/kg (2192mg/kg) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE

CARDIAC: PULSE RATE
Oyo Yakuri. Pharmacometrics. Vol. 33, Pg. 453, 1987.