CAS 476-70-0|(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol|boldine|...

Molecular Formula

C₁₉H₂₁NO₄

Molecular Mass

327.37434

Exact Mass

327.14705816

InChI

InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1

InChIKey

LZJRNLRASBVRRX-ZDUSSCGKSA-N

Canonic Smiles

COc1cc2c(cc1O)C[C@H]1c3c2c(OC)c(O)cc3CCN1C

Isomeric Smiles

CN1CCc2cc(c(c3c2[C@@H]1Cc1cc(c(cc31)OC)O)OC)O

JChem

Acid pKa

9.484911

H Acceptors

H Donor

LogD (pH = 5.5)

1.1592791

LogD (pH = 7.4)

2.593731

Log P

2.7789388

Molar Refractivity

92.9145

Polarizability

36.63441

Polar Surface Area

62.16

Rotatable Bonds

Lipinski's Rule of Five

true

IUPAC name

(9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-5,15-diol (9S)-4,16-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-5,15-diol

IUPAC Traditional name

boldine

Synonyms

Boldine2,9-二羟基-1,10-二甲氧基阿朴啡Boldine2,9-Dihydroxy-1,10-dimethoxyaporphine波尔定碱

Unique Ingredient Identifier

Wikipedia Title

Beilstein Number

PubChem SID

MDL Number

Safety Information

GHS Hazard statements

H302

GHS Signal Word

Warning

MSDS Link

Download link

RTECS

CE0750000

European Hazard Symbols

Harmful (Xn)

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Risk Statements

Product Information

Grade

analytical standard

Impurities

≤1% isopropanol

Empirical Formula (Hill Notation)

C19H21NO4

Purity

98.0

Physical Property

Apperance

Powder

No Data Available

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No Data Available

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Sigma Aldrich

B3916

Packaging
1, 5 g in glass bottle

No Data Available

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IUPAC name

IUPAC Traditional name

boldine

Synonyms

Boldine2,9-二羟基-1,10-二甲氧基阿朴啡Boldine2,9-Dihydroxy-1,10-dimethoxyaporphine波尔定碱

Unique Ingredient Identifier

Wikipedia Title

Beilstein Number

PubChem SID

MDL Number

Safety Information

GHS Hazard statements

H302

GHS Signal Word

Warning

MSDS Link

Download link

RTECS

CE0750000

European Hazard Symbols

Harmful (Xn)

German water hazard class

GHS Pictograms

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Risk Statements

Product Information

Grade

analytical standard

Impurities

≤1% isopropanol

Empirical Formula (Hill Notation)

C19H21NO4

Purity

98.0

Physical Property

Apperance

Powder

Sigma Aldrich

B3916

Packaging
1, 5 g in glass bottle

No Data Available

Click here to submit data

Molecule

ID:126200