3D Mol Similar

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

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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

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6. Synthesis Route

57149-07-2Total: 3 Synthesis Route

90-04-0 120 Suppliers

57149-07-2 209 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 72, # 10 p. 3713 - 3722
Yield: null

90-15-3 323 Suppliers

57149-07-2 209 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 72, # 10 p. 3713 - 3722
Yield: null

2461-42-9 69 Suppliers

35386-24-4 153 Suppliers

57149-07-2 209 Suppliers

Literatures:
Shivani; Pujala, Brahmam; Chakraborti, Asit K. Journal of Organic Chemistry, 2007 , vol. 72, # 10 p. 3713 - 3722
Yield: ~94%

7. Precursor and Product

precursor:

90-04-0

2461-42-9

35386-24-4

90-15-3

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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