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CAS 1150617-55-2 3-broMo-1-N-Methylbenzene-1,2-diaMine molecular structure lightbox
CAS RN: 1150617-55-2

3-broMo-1-N-Methylbenzene-1,2-diaMine

  • Product code: SSC-014772
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g, 5g
  • Available purity: >97%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1150617-55-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >97% 1 In Stock Beijing Inquiry
0.25g >97% 1 In Stock Hong Kong Inquiry
1g >97% 1 In Stock Beijing Inquiry
5g >97% 0 Out of Stock Hong Kong Inquiry

1150617-55-2 / 3-bromo-1-N-methylbenzene-1,2-diamine

3-bromo-N1-methylbenzene-1,2-diamine | RefChem:499286 | 966-714-8

Standard CAS: 1150617-55-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1150617-55-2
Multi CAS
No
Molecular Formula
C7H9BrN2
Molecular Weight
201.060000
Exact Mass
199.994910
SMILES
CNC1=C(C(=CC=C1)Br)N
InChI
InChI=1S/C7H9BrN2/c1-10-6-4-2-3-5(8)7(6)9/h2-4,10H,9H2,1H3
InChIKey
JHGCZHMBYJRENB-UHFFFAOYSA-N
Synonyms
3-bromo-N1-methylbenzene-1,2-diamine RefChem:499286 966-714-8 3-bromo-1-N-methylbenzene-1,2-diamine MFCD12024390

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
48.1
TPSA
38.05

LogP / Solubility

WLOGP
2.07
MLOGP
1.82
XLogP3
1.9
Consensus LogP
1.93
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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