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Indole-3-carbinol

Indole-3-carbinol structure

CAS No:
700-06-1
Formula:
C9H9NO
Chemical Name:
Indole-3-carbinol
Synonyms:
1H-Indole-3-methanol;Indole-3-methanol;Indole-3-carbinol;3-(Hydroxymethyl)indole;3-Indolylcarbinol;3-Indolylmethanol;NSC 525801;Indinol;1H-Indol-3-ylmethanol;(1H-Indol-3-yl)methanol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

Description

Indole-3-carbinol suppresses NF-κB activity and also is an Aryl hydrocarbon receptor (AhR) agonist.

Solid

Indole-3-methanol is an indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity. It has a role as a plant metabolite and an antineoplastic agent.|Indole 3 Carbinol is under investigation in clinical trial NCT00033345 (Indole-3-Carbinol in Preventing Breast Cancer in Nonsmoking Women Who Are at High Risk For Breast Cancer).

Indole-3-carbinol Basic Attributes

Molecular Weight：

147.177

Exact Mass：

147.17

EC Number：

211-836-2

UNII：

C11E72455F

NSC Number：

525801

DSSTox ID：

DTXSID7031458

HScode：

2933990090

Characteristics

PSA：

XLogP3：

1.1

Appearance：

Solid

Density：

1.3±0.1 g/cm3

Melting Point：

90 °C

Boiling Point：

360.6°C at 760 mmHg

Flash Point：

171.9±20.9 °C

Refractive Index：

1.705

Water Solubility：

7 [ug/mL]

Storage Conditions：

2-8ºC

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R36/38

safety instructions：

S26-S36

RTECS Number：

NL9483000

Marks：

Xi:Irritant

Stability/Shelf Life：

2-80C

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H315-H319

GHS Classification：

|Warning|H315 (97.78%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362|Aggregated GHS information provided by 45 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Drug Information

MeSH：

Agents that reduce the frequency or rate of spontaneous or induced tumors independently of the mechanism involved. (See all compounds classified as Anticarcinogenic Agents.)

MeSH Entry Terms：

1H-indole-3-methanol

Indole-3-carbinol Use and Manufacturing

Inhibits cancinogenesis at the initiation stage. A metabolite of 3-methylindole antineoplastic; inhibitor of Amyloid-beta deposition nutritional supplement

Computed Properties

Molecular Weight:147.17
XLogP3:1.1
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:1
Exact Mass:147.068413911
Monoisotopic Mass:147.068413911
Topological Polar Surface Area:36
Heavy Atom Count:11
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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