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Naftopidil dihydrochloride structure
Naftopidil dihydrochloride structure

Naftopidil dihydrochloride

Iupac Name:1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
CAS No.:57149-07-2
Molecular Weight:392.499
Introduction:

A a-1-Adrenergic receptor antagonist, antihypertensive

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1. Names and Identifiers
1.1 Name
Naftopidil dihydrochloride
1.2 Synonyms

(+-)-1-(4-(2-methoxyphenyl)piperazinyl)-3-(1-naphthyloxy)propan-2-ol (±)-Naftopidil 1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthalenyloxy)-2-propanol dihydrochloride 1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-(naphthalen-1-yloxy)-propan-2-ol 1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol 1-[4-(2-Methoxyphenyl)piperazinyl]-3-(1-naphthyloxy)propan-2-ol 1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]- 3-[4-(2-Methoxyphenyl)piperazinyl]-1-naphthyloxypropan-2-ol 4-(2-methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-1-pioerazineethano 4-(2-methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl)-1-pioerazineethanol 4-(2-Methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-1-piperazineethanol Avishot Flivas KT 611 kt-611 Nafitopidil NAFTOPIDIL NAFTOPIDIL DIHYDROCHLORIDE (KT-611) A1 A DRENOCEPTOR ANTAG Naftopil

1.3 CAS No.
57149-07-2
1.4 CID
4418
1.5 Molecular Formula
C24H28N2O3 (isomer)
1.6 Inchi
InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
1.7 InChkey
HRRBJVNMSRJFHQ-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O
1.9 Isomers Smiles
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O
2. Properties
3.1 Density
1.184
3.1 Melting point
127 °C
3.1 Refractive index
1.6300 (estimate)
3.1 Flash Point
318.3 °C
3.1 Precise Quality
392.21000
3.1 PSA
45.17000
3.1 logP
3.41320
3.1 Solubility
methanol: >10?mg/mL
3.2 Appearance
white crystalline powder
3.3 Chemical Properties
Off-White Solid
3.4 Color/Form
white
3.5 pKa
14.01±0.20(Predicted)
3.6 Water Solubility
Insoluble Appearance:white crystalline powder
Hazard Symbols:UN NO.
particular:particular
3.7 StorageTemp
Store in original container in a cool dark place.
3. Use and Manufacturing
4.1 GHS Classification
Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
H361 (50%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P201, P202, P261, P264, P271, P280, P281, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
4.2 Usage

A a-1-Adrenergic receptor antagonist, antihypertensive

4. Safety and Handling
5.1 WGK Germany
3
5.1 RTECS
TL9336500
5.1 Toxicity

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TL9336500
CHEMICAL NAME :
1-Pioerazineethanol, 4-(2-methoxyphenyl)-alpha-((1-naphthalenyloxy)methyl) -
CAS REGISTRY NUMBER :
57149-07-2
BEILSTEIN REFERENCE NO. :
0629965
LAST UPDATED :
199806
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C24-H28-N2-O3
MOLECULAR WEIGHT :
392.54

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4320 mg/kg
SEX/DURATION :
female 16 day(s) after conception - 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 48,7,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1080 mg/kg
SEX/DURATION :
female 16 day(s) after conception - 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 48,7,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
15680 mg/kg
SEX/DURATION :
male 9 week(s) pre-mating female 2 week(s) pre-mating - 3 week(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 48,17,1994
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1300 mg/kg
SEX/DURATION :
female 7-19 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - other effects Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 48,1,1994
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

7. Precursor and Product
8. Computational chemical data
  • Molecular Weight:392.499g/mol
  • Molecular Formula:C24H28N2O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:392.20999276
  • Monoisotopic Mass:392.20999276
  • Complexity:483
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:45.2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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